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COMGENEX-ZINC06677731

 MMsINC code: MMs01180238
Type: Neutral
Formula: C26H28N4O
SMILES:   O=C(N(Cc1nccn1C)CCc1c2c([nH]c1)cccc2)C1CCc2c(C1)cccc2
InChI:   InChI=1/C26H28N4O/c1-29-15-13-27-25(29)18-30(14-12-22-17-28-24-9-5-4-8-23(22)24)26(31)21-11-10-19-6-2-3-7-20(19)16-21/h2-9,13,15,17,21,28H,10-12,14,16,18H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.537 g/mol  logS: -4.15928  SlogP: 4.90331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980265  Sterimol/B1: 3.13721  Sterimol/B2: 3.92178  Sterimol/B3: 4.43356
  Sterimol/B4: 7.45504  Sterimol/L: 19.5577 
 
 Surface and Volume Properties
  Accessible surface: 684.758  Positive charged surface: 447.339  Negative charged surface: 232.279  Volume: 417.25
  Hydrophobic surface: 587.553  Hydrophilic surface: 97.205
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.