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ANALYTICONDISCOVERY-ZINC05434166

 MMsINC code: MMs00038058
Type: Neutral
Formula: C19H36N4O2
SMILES:   O=C(NCCN1CCCC1)CC1CCN(CC1CC)C(=O)NC(C)C
InChI:   InChI=1/C19H36N4O2/c1-4-16-14-23(19(25)21-15(2)3)11-7-17(16)13-18(24)20-8-12-22-9-5-6-10-22/h15-17H,4-14H2,1-3H3,(H,20,24)(H,21,25)/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=32.3163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.523 g/mol  logS: -2.00322  SlogP: 2.0546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517107  Sterimol/B1: 2.43229  Sterimol/B2: 2.90583  Sterimol/B3: 5.03144
  Sterimol/B4: 8.34774  Sterimol/L: 20.147 
 
 Surface and Volume Properties
  Accessible surface: 673.029  Positive charged surface: 543.734  Negative charged surface: 129.294  Volume: 372.625
  Hydrophobic surface: 542.595  Hydrophilic surface: 130.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00038059
ANALYTICONDISCOVERY-ZINC05434166