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CHEMDIV-ZINC02957254

 MMsINC code: MMs00898127
Type: Neutral
Formula: C25H26N4O2
SMILES:   O=C1N2C(=Nc3c1cccc3)C(=CC=C2)C(=O)NCCCN(CC)c1cc(ccc1)C
InChI:   InChI=1/C25H26N4O2/c1-3-28(19-10-6-9-18(2)17-19)15-8-14-26-24(30)21-12-7-16-29-23(21)27-22-13-5-4-11-20(22)25(29)31/h4-7,9-13,16-17H,3,8,14-15H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -5.9195  SlogP: 3.96732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597267  Sterimol/B1: 2.503  Sterimol/B2: 2.5549  Sterimol/B3: 7.20969
  Sterimol/B4: 7.94309  Sterimol/L: 21.6617 
 
 Surface and Volume Properties
  Accessible surface: 739.263  Positive charged surface: 452.584  Negative charged surface: 286.68  Volume: 410.75
  Hydrophobic surface: 615.66  Hydrophilic surface: 123.603
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.