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NIH-ZINC02779675

 MMsINC code: MMs02524280
Type: Neutral
Formula: C15H21N3O2
SMILES:   O=C1CC(CC(=O)C1\C=N\CCCn1ccnc1)(C)C
InChI:   InChI=1/C15H21N3O2/c1-15(2)8-13(19)12(14(20)9-15)10-16-4-3-6-18-7-5-17-11-18/h5,7,10-12H,3-4,6,8-9H2,1-2H3/b16-10+

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Potential Energy
Epot(MMFF94)=34.7191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.352 g/mol  logS: -1.77627  SlogP: 2.1848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069871  Sterimol/B1: 3.26016  Sterimol/B2: 3.82028  Sterimol/B3: 4.43176
  Sterimol/B4: 4.66422  Sterimol/L: 16.6263 
 
 Surface and Volume Properties
  Accessible surface: 541.005  Positive charged surface: 373.002  Negative charged surface: 168.003  Volume: 277.875
  Hydrophobic surface: 381.27  Hydrophilic surface: 159.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02524281
NIH-ZINC02779675