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ENAMINE-ZINC06841242

 MMsINC code: MMs01702809
Type: Neutral
Formula: C16H23N5O2
SMILES:   O=C1N(CN(CCC#N)CCC#N)C(=O)NC12CCC(CC2)C
InChI:   InChI=1/C16H23N5O2/c1-13-4-6-16(7-5-13)14(22)21(15(23)19-16)12-20(10-2-8-17)11-3-9-18/h13H,2-7,10-12H2,1H3,(H,19,23)/t13-,16+

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Potential Energy
Epot(MMFF94)=15.3379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.393 g/mol  logS: -2.14282  SlogP: 1.57397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997879  Sterimol/B1: 3.1191  Sterimol/B2: 4.43174  Sterimol/B3: 5.61995
  Sterimol/B4: 6.23486  Sterimol/L: 16.0714 
 
 Surface and Volume Properties
  Accessible surface: 570.496  Positive charged surface: 383.184  Negative charged surface: 187.312  Volume: 312
  Hydrophobic surface: 309.079  Hydrophilic surface: 261.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.