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CHEMDIV-ZINC03628037

 MMsINC code: MMs00912067
Type: Neutral
Formula: C27H29NO2
SMILES:   Oc1ccccc1C(CC(=O)NCC1(CCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H29NO2/c29-25-16-8-7-15-23(25)24(21-11-3-1-4-12-21)19-26(30)28-20-27(17-9-10-18-27)22-13-5-2-6-14-22/h1-8,11-16,24,29H,9-10,17-20H2,(H,28,30)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.534 g/mol  logS: -5.91622  SlogP: 5.5424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204989  Sterimol/B1: 2.31674  Sterimol/B2: 3.90419  Sterimol/B3: 6.67981
  Sterimol/B4: 8.49227  Sterimol/L: 15.8574 
 
 Surface and Volume Properties
  Accessible surface: 687.407  Positive charged surface: 427.753  Negative charged surface: 259.654  Volume: 408.625
  Hydrophobic surface: 633.508  Hydrophilic surface: 53.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.