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ASINEX-ZINC04860051

 MMsINC code: MMs00387050
Type: Neutral
Formula: C24H30N4O2
SMILES:   O=C(N(CC(=O)NC1CCCC1)c1ccc(cc1)C)c1ccc(nc1)N1CCCC1
InChI:   InChI=1/C24H30N4O2/c1-18-8-11-21(12-9-18)28(17-23(29)26-20-6-2-3-7-20)24(30)19-10-13-22(25-16-19)27-14-4-5-15-27/h8-13,16,20H,2-7,14-15,17H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.53 g/mol  logS: -4.3842  SlogP: 3.69582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447596  Sterimol/B1: 2.75411  Sterimol/B2: 3.0121  Sterimol/B3: 3.94626
  Sterimol/B4: 10.627  Sterimol/L: 18.1024 
 
 Surface and Volume Properties
  Accessible surface: 707.118  Positive charged surface: 505.565  Negative charged surface: 201.553  Volume: 405.75
  Hydrophobic surface: 621.023  Hydrophilic surface: 86.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.