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CHEMDIV-ZINC06802018

MMsINC code: MMs01029303

Type: Neutral
Formula: C25H24N4O2
SMILES:   O=C1N(N=C(c2c1cccc2)Cc1ccncc1)CC(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C25H24N4O2/c1-17(2)19-7-9-20(10-8-19)27-24(30)16-29-25(31)22-6-4-3-5-21(22)23(28-29)15-18-11-13-26-14-12-18/h3-14,17H,15-16H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=133.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -6.15748  SlogP: 4.24627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961568  Sterimol/B1: 3.17441  Sterimol/B2: 4.86962  Sterimol/B3: 5.82831
  Sterimol/B4: 7.20925  Sterimol/L: 17.7901 
 
 Surface and Volume Properties
  Accessible surface: 706.122  Positive charged surface: 467.44  Negative charged surface: 238.682  Volume: 406.625
  Hydrophobic surface: 570.889  Hydrophilic surface: 135.233
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.