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COMGENEX-ZINC06766897

 MMsINC code: MMs01202370
Type: Neutral
Formula: C25H26N4O2
SMILES:   o1cccc1-c1nc(N(C(C)C)CCC(=O)NCc2ccccc2)c2c(n1)cccc2
InChI:   InChI=1/C25H26N4O2/c1-18(2)29(15-14-23(30)26-17-19-9-4-3-5-10-19)25-20-11-6-7-12-21(20)27-24(28-25)22-13-8-16-31-22/h3-13,16,18H,14-15,17H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -7.10301  SlogP: 5.0775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609668  Sterimol/B1: 3.73694  Sterimol/B2: 4.07351  Sterimol/B3: 4.23747
  Sterimol/B4: 9.14283  Sterimol/L: 20.5096 
 
 Surface and Volume Properties
  Accessible surface: 726.701  Positive charged surface: 433.844  Negative charged surface: 290.317  Volume: 413.75
  Hydrophobic surface: 610.368  Hydrophilic surface: 116.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.