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CHEMDIV-ZINC02964891

 MMsINC code: MMs00899148
Type: Neutral
Formula: C17H29N3O2
SMILES:   O=C1N(C(CC1)C(=O)NCCCN1CCCC1)C1CCCC1
InChI:   InChI=1/C17H29N3O2/c21-16-9-8-15(20(16)14-6-1-2-7-14)17(22)18-10-5-13-19-11-3-4-12-19/h14-15H,1-13H2,(H,18,22)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=42.9191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.438 g/mol  logS: -1.67018  SlogP: 1.5221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371591  Sterimol/B1: 2.36018  Sterimol/B2: 2.89656  Sterimol/B3: 3.9846
  Sterimol/B4: 7.30801  Sterimol/L: 18.4662 
 
 Surface and Volume Properties
  Accessible surface: 602.185  Positive charged surface: 481.986  Negative charged surface: 120.198  Volume: 321.25
  Hydrophobic surface: 544.823  Hydrophilic surface: 57.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00899149
CHEMDIV-ZINC02964891