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CHEMDIV-ZINC06847220

 MMsINC code: MMs01047254
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-/m0/s1

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Potential Energy
Epot(MMFF94)=85.2528 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: 0.0562428  Sterimol/B1: 2.81584  Sterimol/B2: 3.55503  Sterimol/B3: 5.02367
  Sterimol/B4: 5.34308  Sterimol/L: 17.9139 
 
 Surface and Volume Properties
  Accessible surface: 610.914  Positive charged surface: 492.466  Negative charged surface: 118.447  Volume: 334.5
  Hydrophobic surface: 478.124  Hydrophilic surface: 132.79
 
 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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MMs01047253
CHEMDIV-ZINC06847220