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ASINEX-ZINC00906097

 MMsINC code: MMs00214996
Type: Neutral
Formula: C29H37N5O4
SMILES:   O1CCCC1CN(C(C(=O)NC1CCCCC1)c1ccc(OCC)cc1)C(=O)Cn1nnc2c1cccc2
InChI:   InChI=1/C29H37N5O4/c1-2-37-23-16-14-21(15-17-23)28(29(36)30-22-9-4-3-5-10-22)33(19-24-11-8-18-38-24)27(35)20-34-26-13-7-6-12-25(26)31-32-34/h6-7,12-17,22,24,28H,2-5,8-11,18-20H2,1H3,(H,30,36)/t24-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.646 g/mol  logS: -5.60147  SlogP: 4.3897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185801  Sterimol/B1: 2.04991  Sterimol/B2: 4.55646  Sterimol/B3: 5.76983
  Sterimol/B4: 12.238  Sterimol/L: 19.3037 
 
 Surface and Volume Properties
  Accessible surface: 829.827  Positive charged surface: 580.355  Negative charged surface: 249.472  Volume: 504.875
  Hydrophobic surface: 725.533  Hydrophilic surface: 104.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.