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COMGENEX-ZINC04918277

 MMsINC code: MMs01168545
Type: Neutral
Formula: C26H22N2O
SMILES:   O=C(NCc1c2c(ccnc2)c(cc1)-c1ccccc1)C1CC1c1ccccc1
InChI:   InChI=1/C26H22N2O/c29-26(24-15-23(24)19-9-5-2-6-10-19)28-16-20-11-12-21(18-7-3-1-4-8-18)22-13-14-27-17-25(20)22/h1-14,17,23-24H,15-16H2,(H,28,29)/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.475 g/mol  logS: -6.38815  SlogP: 5.5881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070662  Sterimol/B1: 3.64512  Sterimol/B2: 4.53069  Sterimol/B3: 4.71539
  Sterimol/B4: 5.88371  Sterimol/L: 19.5563 
 
 Surface and Volume Properties
  Accessible surface: 669.368  Positive charged surface: 403.88  Negative charged surface: 253.123  Volume: 383.5
  Hydrophobic surface: 608.728  Hydrophilic surface: 60.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.