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PUBCHEM-ZINC03825493

 MMsINC code: MMs03077319
Type: Neutral
Formula: C30H37N5O3
SMILES:   OC1CN(N(Cc2ccc(N)cc2)C(=O)N(Cc2ccc(N)cc2)C1Cc1ccccc1)C(=O)CC
(C)C
InChI:   InChI=1/C30H37N5O3/c1-21(2)16-29(37)34-20-28(36)27(17-22-6-4-3-5-7-22)33(18-23-8-12-25(31)13-9-23)30(38)35(34)19-24-10-14-26(32)15-11-24/h3-15,21,27-28,36H,16-20,31-32H2,1-2H3/t27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.658 g/mol  logS: -5.56365  SlogP: 4.58347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.424813  Sterimol/B1: 2.32643  Sterimol/B2: 3.5342  Sterimol/B3: 8.60425
  Sterimol/B4: 9.2134  Sterimol/L: 16.7125 
 
 Surface and Volume Properties
  Accessible surface: 776.367  Positive charged surface: 517.028  Negative charged surface: 259.339  Volume: 514.125
  Hydrophobic surface: 545.36  Hydrophilic surface: 231.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.