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PUBCHEM-ZINC06628079

 MMsINC code: MMs03829674
Type: Neutral
Formula: C24H28N4O2
SMILES:   O=C1N(N=C(CC1)C(=O)N1CC(N(CC1)c1cc(ccc1)C)C)c1ccccc1C
InChI:   InChI=1/C24H28N4O2/c1-17-7-6-9-20(15-17)27-14-13-26(16-19(27)3)24(30)21-11-12-23(29)28(25-21)22-10-5-4-8-18(22)2/h4-10,15,19H,11-14,16H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -4.83047  SlogP: 3.52354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123285  Sterimol/B1: 3.97247  Sterimol/B2: 4.26718  Sterimol/B3: 5.44921
  Sterimol/B4: 7.82637  Sterimol/L: 16.5226 
 
 Surface and Volume Properties
  Accessible surface: 681.383  Positive charged surface: 433.38  Negative charged surface: 248.003  Volume: 402.125
  Hydrophobic surface: 591.956  Hydrophilic surface: 89.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.