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ENAMINE-ZINC05291348

 MMsINC code: MMs01607180
Type: Neutral
Formula: C21H25N3O4
SMILES:   O(C(=O)c1c2CCCCCc2nc2c1cccc2)CC(=O)NC(=O)NCCC
InChI:   InChI=1/C21H25N3O4/c1-2-12-22-21(27)24-18(25)13-28-20(26)19-14-8-4-3-5-10-16(14)23-17-11-7-6-9-15(17)19/h6-7,9,11H,2-5,8,10,12-13H2,1H3,(H2,22,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.448 g/mol  logS: -4.88926  SlogP: 2.89624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382224  Sterimol/B1: 2.45467  Sterimol/B2: 4.94075  Sterimol/B3: 5.40197
  Sterimol/B4: 7.2676  Sterimol/L: 19.8338 
 
 Surface and Volume Properties
  Accessible surface: 673.591  Positive charged surface: 446.18  Negative charged surface: 222.56  Volume: 368
  Hydrophobic surface: 502.185  Hydrophilic surface: 171.406
 
 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.