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PUBCHEM-ZINC00962095

 MMsINC code: MMs02745074
Type: Neutral
Formula: C24H24N4O2
SMILES:   O=C1N(CCC)C(Nc2cc(ccc2)C(=O)NCc2cccnc2)c2c1cccc2
InChI:   InChI=1/C24H24N4O2/c1-2-13-28-22(20-10-3-4-11-21(20)24(28)30)27-19-9-5-8-18(14-19)23(29)26-16-17-7-6-12-25-15-17/h3-12,14-15,22,27H,2,13,16H2,1H3,(H,26,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -4.20382  SlogP: 4.35  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523021  Sterimol/B1: 2.19129  Sterimol/B2: 3.40958  Sterimol/B3: 4.98514
  Sterimol/B4: 10.2029  Sterimol/L: 20.0706 
 
 Surface and Volume Properties
  Accessible surface: 699.687  Positive charged surface: 448.597  Negative charged surface: 251.09  Volume: 393.75
  Hydrophobic surface: 562.99  Hydrophilic surface: 136.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.