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CHEMBRIDGE-ZINC01116708

 MMsINC code: MMs00663444
Type: Neutral
Formula: C27H29N3O2
SMILES:   O=C(C1CCCCC1)c1c2c(n(c1)CC(=O)NCCc1c3c([nH]c1)cccc3)cccc2
InChI:   InChI=1/C27H29N3O2/c31-26(28-15-14-20-16-29-24-12-6-4-10-21(20)24)18-30-17-23(22-11-5-7-13-25(22)30)27(32)19-8-2-1-3-9-19/h4-7,10-13,16-17,19,29H,1-3,8-9,14-15,18H2,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -6.02006  SlogP: 5.51087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527581  Sterimol/B1: 2.93977  Sterimol/B2: 3.40122  Sterimol/B3: 4.13184
  Sterimol/B4: 10.8551  Sterimol/L: 19.0406 
 
 Surface and Volume Properties
  Accessible surface: 759.988  Positive charged surface: 486.37  Negative charged surface: 263.495  Volume: 429.875
  Hydrophobic surface: 644.638  Hydrophilic surface: 115.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.