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CHEMDIV-ZINC06802243

 MMsINC code: MMs01029343
Type: Neutral
Formula: C25H24N4O2
SMILES:   O=C1N(N=C(c2c1cccc2)Cc1ccncc1)CC(=O)NCCc1ccc(cc1)C
InChI:   InChI=1/C25H24N4O2/c1-18-6-8-19(9-7-18)12-15-27-24(30)17-29-25(31)22-5-3-2-4-21(22)23(28-29)16-20-10-13-26-14-11-20/h2-11,13-14H,12,15-17H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -5.13255  SlogP: 3.15146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764351  Sterimol/B1: 2.26889  Sterimol/B2: 5.94128  Sterimol/B3: 6.09776
  Sterimol/B4: 6.90586  Sterimol/L: 19.3551 
 
 Surface and Volume Properties
  Accessible surface: 738.047  Positive charged surface: 484.02  Negative charged surface: 254.027  Volume: 408.75
  Hydrophobic surface: 638.389  Hydrophilic surface: 99.658
 
 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.