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NIH-ZINC06578199

 MMsINC code: MMs02542594
Type: Neutral
Formula: C24H33N5O4
SMILES:   O1CCN(CC1)c1nnc(N2CCN(CC2)C(=O)Cc2cc(OCC)c(OCC)cc2)cc1
InChI:   InChI=1/C24H33N5O4/c1-3-32-20-6-5-19(17-21(20)33-4-2)18-24(30)29-11-9-27(10-12-29)22-7-8-23(26-25-22)28-13-15-31-16-14-28/h5-8,17H,3-4,9-16,18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=227.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.559 g/mol  logS: -3.68835  SlogP: 2.00187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312115  Sterimol/B1: 3.09149  Sterimol/B2: 4.245  Sterimol/B3: 4.69401
  Sterimol/B4: 6.73612  Sterimol/L: 24.3122 
 
 Surface and Volume Properties
  Accessible surface: 799.463  Positive charged surface: 621.869  Negative charged surface: 177.593  Volume: 444.375
  Hydrophobic surface: 645.931  Hydrophilic surface: 153.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.