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ASINEX-ZINC00906057

MMsINC code: MMs00214965

Type: Neutral
Formula: C30H31N5O4
SMILES:   O(C(=O)c1ccc(cc1)C(N(C(=O)Cn1nnc2c1cccc2)c1ccccc1)C(=O)NC1CC
CCC1)C
InChI:   InChI=1/C30H31N5O4/c1-39-30(38)22-18-16-21(17-19-22)28(29(37)31-23-10-4-2-5-11-23)35(24-12-6-3-7-13-24)27(36)20-34-26-15-9-8-14-25(26)32-33-34/h3,6-9,12-19,23,28H,2,4-5,10-11,20H2,1H3,(H,31,37)/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=152.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.609 g/mol  logS: -6.73445  SlogP: 4.8032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113593  Sterimol/B1: 3.15467  Sterimol/B2: 5.69197  Sterimol/B3: 5.96682
  Sterimol/B4: 8.97141  Sterimol/L: 19.3513 
 
 Surface and Volume Properties
  Accessible surface: 831.566  Positive charged surface: 544.514  Negative charged surface: 287.052  Volume: 500.5
  Hydrophobic surface: 697.533  Hydrophilic surface: 134.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.