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COMGENEX-ZINC00962058

 MMsINC code: MMs01128215
Type: Neutral
Formula: C25H26N4O2
SMILES:   O=C1N(CCC)C(Nc2cc(ccc2)C(=O)NCCc2ncccc2)c2c1cccc2
InChI:   InChI=1/C25H26N4O2/c1-2-16-29-23(21-11-3-4-12-22(21)25(29)31)28-20-10-7-8-18(17-20)24(30)27-15-13-19-9-5-6-14-26-19/h3-12,14,17,23,28H,2,13,15-16H2,1H3,(H,27,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -4.41821  SlogP: 4.12607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455097  Sterimol/B1: 2.17954  Sterimol/B2: 2.46237  Sterimol/B3: 5.82666
  Sterimol/B4: 10.2417  Sterimol/L: 21.3108 
 
 Surface and Volume Properties
  Accessible surface: 740.66  Positive charged surface: 469.318  Negative charged surface: 271.342  Volume: 412
  Hydrophobic surface: 616.071  Hydrophilic surface: 124.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.