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COMGENEX-ZINC04439665

 MMsINC code: MMs01139436
Type: Neutral
Formula: C27H26N2O
SMILES:   O=C(NCc1c2c(ccnc2)c(cc1)-c1ccccc1C)C(CC)c1ccccc1
InChI:   InChI=1/C27H26N2O/c1-3-22(20-10-5-4-6-11-20)27(30)29-17-21-13-14-24(23-12-8-7-9-19(23)2)25-15-16-28-18-26(21)25/h4-16,18,22H,3,17H2,1-2H3,(H,29,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.518 g/mol  logS: -7.59741  SlogP: 6.28662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689807  Sterimol/B1: 2.56863  Sterimol/B2: 2.78315  Sterimol/B3: 5.50316
  Sterimol/B4: 7.00784  Sterimol/L: 20.2681 
 
 Surface and Volume Properties
  Accessible surface: 693.277  Positive charged surface: 438.953  Negative charged surface: 247.035  Volume: 407.25
  Hydrophobic surface: 623.862  Hydrophilic surface: 69.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.