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ENAMINE-ZINC06657920

 MMsINC code: MMs01695130
Type: Neutral
Formula: C22H24N4O3
SMILES:   Oc1ccc(N2CCN(CC2)C(=O)CCCC=2NC(=O)c3c(N=2)cccc3)cc1
InChI:   InChI=1/C22H24N4O3/c27-17-10-8-16(9-11-17)25-12-14-26(15-13-25)21(28)7-3-6-20-23-19-5-2-1-4-18(19)22(29)24-20/h1-2,4-5,8-11,27H,3,6-7,12-15H2,(H,23,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.459 g/mol  logS: -3.73228  SlogP: 2.6847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320865  Sterimol/B1: 3.17185  Sterimol/B2: 3.43922  Sterimol/B3: 4.70417
  Sterimol/B4: 5.80483  Sterimol/L: 22.1293 
 
 Surface and Volume Properties
  Accessible surface: 684.945  Positive charged surface: 460.911  Negative charged surface: 224.033  Volume: 377.375
  Hydrophobic surface: 512.146  Hydrophilic surface: 172.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.