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CHEMDIV-ZINC06808433

 MMsINC code: MMs01035951
Type: Neutral
Formula: C25H24N4O2
SMILES:   O=C1N(Cc2ccccc2)C(=Nc2ncccc12)CCC(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C25H24N4O2/c1-17-10-11-20(15-18(17)2)27-23(30)13-12-22-28-24-21(9-6-14-26-24)25(31)29(22)16-19-7-4-3-5-8-19/h3-11,14-15H,12-13,16H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -5.61459  SlogP: 5.06974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583895  Sterimol/B1: 3.03389  Sterimol/B2: 4.83017  Sterimol/B3: 5.73989
  Sterimol/B4: 7.53915  Sterimol/L: 18.3883 
 
 Surface and Volume Properties
  Accessible surface: 708.814  Positive charged surface: 441.676  Negative charged surface: 267.138  Volume: 403.125
  Hydrophobic surface: 598.452  Hydrophilic surface: 110.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.