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CHEMDIV-ZINC03895709

 MMsINC code: MMs00917558
Type: Ionized
Formula: C20H38N3O2+
SMILES:   O=C(NC(C(C)C)C(=O)NCC1[NH+](CCC1)CC)C1CCC(CC1)C
InChI:   InChI=1/C20H37N3O2/c1-5-23-12-6-7-17(23)13-21-20(25)18(14(2)3)22-19(24)16-10-8-15(4)9-11-16/h14-18H,5-13H2,1-4H3,(H,21,25)(H,22,24)/p+1/t15-,16+,17-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=35.9209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.543 g/mol  logS: -3.78926  SlogP: 1.1369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16241  Sterimol/B1: 2.22496  Sterimol/B2: 2.8291  Sterimol/B3: 5.65408
  Sterimol/B4: 10.1268  Sterimol/L: 13.0175 
 
 Surface and Volume Properties
  Accessible surface: 601.935  Positive charged surface: 469.394  Negative charged surface: 132.541  Volume: 387.375
  Hydrophobic surface: 483.292  Hydrophilic surface: 118.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs00917557
CHEMDIV-ZINC03895709