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COMGENEX-ZINC06690251

 MMsINC code: MMs01185542
Type: Neutral
Formula: C17H21N3O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)CC)CCNC(=O)C1CCC1
InChI:   InChI=1/C17H21N3O3/c1-2-20-14-7-6-12(17(22)23)10-13(14)19-15(20)8-9-18-16(21)11-4-3-5-11/h6-7,10-11H,2-5,8-9H2,1H3,(H,18,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.373 g/mol  logS: -2.8587  SlogP: 2.47957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494288  Sterimol/B1: 2.48676  Sterimol/B2: 2.74226  Sterimol/B3: 4.1973
  Sterimol/B4: 6.90102  Sterimol/L: 18.4937 
 
 Surface and Volume Properties
  Accessible surface: 582.216  Positive charged surface: 260.384  Negative charged surface: 152.846  Volume: 306.75
  Hydrophobic surface: 398.594  Hydrophilic surface: 183.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01185543
COMGENEX-ZINC06690251