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ASINEX-ZINC04848529

 MMsINC code: MMs00378909
Type: Neutral
Formula: C27H29N3O2
SMILES:   O=C(N(C(C(=O)NC1CCCCC1)c1ccc(cc1)C)c1ccccc1)c1ncccc1
InChI:   InChI=1/C27H29N3O2/c1-20-15-17-21(18-16-20)25(26(31)29-22-10-4-2-5-11-22)30(23-12-6-3-7-13-23)27(32)24-14-8-9-19-28-24/h3,6-9,12-19,22,25H,2,4-5,10-11H2,1H3,(H,29,31)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -6.02919  SlogP: 5.32252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113063  Sterimol/B1: 2.05739  Sterimol/B2: 4.35542  Sterimol/B3: 4.47934
  Sterimol/B4: 12.9239  Sterimol/L: 15.8364 
 
 Surface and Volume Properties
  Accessible surface: 707.023  Positive charged surface: 492.515  Negative charged surface: 214.508  Volume: 429
  Hydrophobic surface: 661.048  Hydrophilic surface: 45.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.