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CHEMDIV-ZINC06803389

 MMsINC code: MMs01030540
Type: Neutral
Formula: C25H28N4O2
SMILES:   O=C1N(N=C(n2c1cc1cc(ccc12)C)C)C(CC)C(=O)Nc1c(cc(cc1C)C)C
InChI:   InChI=1/C25H28N4O2/c1-7-20(24(30)26-23-16(4)10-15(3)11-17(23)5)29-25(31)22-13-19-12-14(2)8-9-21(19)28(22)18(6)27-29/h8-13,20H,7H2,1-6H3,(H,26,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -6.30624  SlogP: 4.92958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997  Sterimol/B1: 2.27229  Sterimol/B2: 2.48401  Sterimol/B3: 6.393
  Sterimol/B4: 8.58413  Sterimol/L: 19.9049 
 
 Surface and Volume Properties
  Accessible surface: 705.297  Positive charged surface: 414.225  Negative charged surface: 285.808  Volume: 417.5
  Hydrophobic surface: 617.84  Hydrophilic surface: 87.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.