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CHEMDIV-ZINC06847216

 MMsINC code: MMs01047252
Type: Ionized
Formula: C17H29N4O3+
SMILES:   O=C1N(CC(=O)N2C1CCC2)CC(=O)NCC[NH+]1CCCCCC1
InChI:   InChI=1/C17H28N4O3/c22-15(18-7-11-19-8-3-1-2-4-9-19)12-20-13-16(23)21-10-5-6-14(21)17(20)24/h14H,1-13H2,(H,18,22)/p+1/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=86.4248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.444 g/mol  logS: -1.42691  SlogP: -1.6053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821949  Sterimol/B1: 3.41255  Sterimol/B2: 3.67751  Sterimol/B3: 4.57283
  Sterimol/B4: 6.57405  Sterimol/L: 16.7042 
 
 Surface and Volume Properties
  Accessible surface: 609.878  Positive charged surface: 493.77  Negative charged surface: 116.108  Volume: 334.625
  Hydrophobic surface: 479.474  Hydrophilic surface: 130.404
 
 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:


MMs01047251
CHEMDIV-ZINC06847216