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CHEMDIV-ZINC02964887

 MMsINC code: MMs00899147
Type: Ionized
Formula: C20H36N3O2+
SMILES:   O=C1N(C(CC1)C(=O)NCCC[NH+]1CC(CC(C1)C)C)C1CCCC1
InChI:   InChI=1/C20H35N3O2/c1-15-12-16(2)14-22(13-15)11-5-10-21-20(25)18-8-9-19(24)23(18)17-6-3-4-7-17/h15-18H,3-14H2,1-2H3,(H,21,25)/p+1/t15-,16+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=38.7747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.527 g/mol  logS: -2.2511  SlogP: 0.9871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929612  Sterimol/B1: 2.05082  Sterimol/B2: 4.06532  Sterimol/B3: 5.20432
  Sterimol/B4: 7.80385  Sterimol/L: 18.6262 
 
 Surface and Volume Properties
  Accessible surface: 668.103  Positive charged surface: 542.386  Negative charged surface: 125.717  Volume: 376.125
  Hydrophobic surface: 554.939  Hydrophilic surface: 113.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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MMs00899146
CHEMDIV-ZINC02964887