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IBS-ZINC02447145

 MMsINC code: MMs01867287
Type: Neutral
Formula: C24H26N4O2
SMILES:   O(CC)c1ccc(cc1)C(=O)Nc1nn(c2nc3c(cc(cc3)C)cc12)CCCC
InChI:   InChI=1/C24H26N4O2/c1-4-6-13-28-23-20(15-18-14-16(3)7-12-21(18)25-23)22(27-28)26-24(29)17-8-10-19(11-9-17)30-5-2/h7-12,14-15H,4-6,13H2,1-3H3,(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -7.56417  SlogP: 5.61042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222174  Sterimol/B1: 2.10488  Sterimol/B2: 2.26661  Sterimol/B3: 4.50936
  Sterimol/B4: 12.877  Sterimol/L: 18.8206 
 
 Surface and Volume Properties
  Accessible surface: 742.214  Positive charged surface: 486.356  Negative charged surface: 245.682  Volume: 400.625
  Hydrophobic surface: 619.823  Hydrophilic surface: 122.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.