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NIH-ZINC06498581

 MMsINC code: MMs02537719
Type: Neutral
Formula: C24H23N5O4
SMILES:   O=C1N(C=Nc2c1cccc2)CC(=O)NC=1Nc2c(N=C(CC)C=1C(OCC)=O)cccc2
InChI:   InChI=1/C24H23N5O4/c1-3-16-21(24(32)33-4-2)22(27-19-12-8-7-11-18(19)26-16)28-20(30)13-29-14-25-17-10-6-5-9-15(17)23(29)31/h5-12,14,27H,3-4,13H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.479 g/mol  logS: -5.93102  SlogP: 3.3013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838647  Sterimol/B1: 2.15573  Sterimol/B2: 6.061  Sterimol/B3: 6.29091
  Sterimol/B4: 6.66582  Sterimol/L: 18.7486 
 
 Surface and Volume Properties
  Accessible surface: 727.983  Positive charged surface: 482.497  Negative charged surface: 245.485  Volume: 412.125
  Hydrophobic surface: 545.664  Hydrophilic surface: 182.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.