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CHEMDIV-ZINC06900055

 MMsINC code: MMs01058507
Type: Neutral
Formula: C25H28N4O2
SMILES:   O=C1N(N=Cc2c1n(c1c2cccc1)CCC)CC(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C25H28N4O2/c1-3-15-28-22-12-8-7-11-20(22)21-16-26-29(25(31)24(21)28)17-23(30)27-18(2)13-14-19-9-5-4-6-10-19/h4-12,16,18H,3,13-15,17H2,1-2H3,(H,27,30)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -5.18339  SlogP: 4.24487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040827  Sterimol/B1: 2.1089  Sterimol/B2: 3.7203  Sterimol/B3: 3.86501
  Sterimol/B4: 9.3848  Sterimol/L: 21.8243 
 
 Surface and Volume Properties
  Accessible surface: 744.508  Positive charged surface: 470.471  Negative charged surface: 268.476  Volume: 420.875
  Hydrophobic surface: 603.22  Hydrophilic surface: 141.288
 
 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.