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CHEMDIV-ZINC06720296

 MMsINC code: MMs00999555
Type: Tautomer
Formula: C25H28N4O2
SMILES:   O=C1C2C(N=C(C)C(C(=O)Nc3ncc(cc3)C)C2c2ccc(N(C)C)cc2)=CCC1
InChI:   InChI=1/C25H28N4O2/c1-15-8-13-21(26-14-15)28-25(31)22-16(2)27-19-6-5-7-20(30)24(19)23(22)17-9-11-18(12-10-17)29(3)4/h6,8-14,22-24H,5,7H2,1-4H3,(H,26,28,31)/t22-,23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -3.34258  SlogP: 4.13202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177727  Sterimol/B1: 2.53454  Sterimol/B2: 3.19563  Sterimol/B3: 5.89856
  Sterimol/B4: 9.98054  Sterimol/L: 15.4164 
 
 Surface and Volume Properties
  Accessible surface: 664.893  Positive charged surface: 480.893  Negative charged surface: 183.999  Volume: 409.25
  Hydrophobic surface: 580.077  Hydrophilic surface: 84.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs00999552
CHEMDIV-ZINC06720296