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CHEMDIV-ZINC06847208

 MMsINC code: MMs01047248
Type: Ionized
Formula: C18H31N4O3+
SMILES:   O=C1N(CC(=O)N2C1CCC2)CC(=O)NCCC[NH+]1CCCCCC1
InChI:   InChI=1/C18H30N4O3/c23-16(19-8-6-11-20-9-3-1-2-4-10-20)13-21-14-17(24)22-12-5-7-15(22)18(21)25/h15H,1-14H2,(H,19,23)/p+1/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=75.4179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.471 g/mol  logS: -1.62868  SlogP: -1.2152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687201  Sterimol/B1: 3.27416  Sterimol/B2: 3.95464  Sterimol/B3: 5.1104
  Sterimol/B4: 5.2351  Sterimol/L: 18.2496 
 
 Surface and Volume Properties
  Accessible surface: 642.679  Positive charged surface: 520.769  Negative charged surface: 121.91  Volume: 353.625
  Hydrophobic surface: 506.151  Hydrophilic surface: 136.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs01047247
CHEMDIV-ZINC06847208