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COMGENEX-ZINC04378807

 MMsINC code: MMs01134598
Type: Neutral
Formula: C26H29N3O2
SMILES:   O=C(N1CCC(CC1)C)c1cc(NC(=O)c2cc3c(cc2)cccc3)ccc1N(C)C
InChI:   InChI=1/C26H29N3O2/c1-18-12-14-29(15-13-18)26(31)23-17-22(10-11-24(23)28(2)3)27-25(30)21-9-8-19-6-4-5-7-20(19)16-21/h4-11,16-18H,12-15H2,1-3H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -6.46967  SlogP: 5.0302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853078  Sterimol/B1: 2.32587  Sterimol/B2: 2.4955  Sterimol/B3: 5.42492
  Sterimol/B4: 10.41  Sterimol/L: 18.0419 
 
 Surface and Volume Properties
  Accessible surface: 720.182  Positive charged surface: 487.945  Negative charged surface: 221.233  Volume: 419.375
  Hydrophobic surface: 639.387  Hydrophilic surface: 80.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.