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COMGENEX-ZINC06676103

 MMsINC code: MMs01178470
Type: Tautomer
Formula: C17H25N3O3
SMILES:   O1C(CCC1=O)C(=O)N(CC1CCCCC1)Cc1nccn1C
InChI:   InChI=1/C17H25N3O3/c1-19-10-9-18-15(19)12-20(11-13-5-3-2-4-6-13)17(22)14-7-8-16(21)23-14/h9-10,13-14H,2-8,11-12H2,1H3/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.405 g/mol  logS: -2.57014  SlogP: 2.6602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207801  Sterimol/B1: 2.46815  Sterimol/B2: 2.72266  Sterimol/B3: 5.87289
  Sterimol/B4: 7.16681  Sterimol/L: 13.9503 
 
 Surface and Volume Properties
  Accessible surface: 531.783  Positive charged surface: 396.462  Negative charged surface: 135.321  Volume: 314.25
  Hydrophobic surface: 415.189  Hydrophilic surface: 116.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01178469
COMGENEX-ZINC06676103