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ENAMINE-ZINC06581779

 MMsINC code: MMs01677015
Type: Neutral
Formula: C22H25N5O2
SMILES:   O(C)c1ccccc1Nc1ncccc1C(=O)Nc1n(ncc1)C1CCCCC1
InChI:   InChI=1/C22H25N5O2/c1-29-19-12-6-5-11-18(19)25-21-17(10-7-14-23-21)22(28)26-20-13-15-24-27(20)16-8-3-2-4-9-16/h5-7,10-16H,2-4,8-9H2,1H3,(H,23,25)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.475 g/mol  logS: -4.19114  SlogP: 4.8833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303667  Sterimol/B1: 2.75293  Sterimol/B2: 3.18058  Sterimol/B3: 4.17227
  Sterimol/B4: 9.33103  Sterimol/L: 18.9766 
 
 Surface and Volume Properties
  Accessible surface: 678.24  Positive charged surface: 498.05  Negative charged surface: 180.19  Volume: 380.75
  Hydrophobic surface: 627.572  Hydrophilic surface: 50.668
 
 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.