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PUBCHEM-ZINC05647619

 MMsINC code: MMs03334424
Type: Ionized
Formula: C15H29N2O+
SMILES:   O=C(NC1C2CC(C1)CC2)C[NH+](CCC)CCC
InChI:   InChI=1/C15H28N2O/c1-3-7-17(8-4-2)11-15(18)16-14-10-12-5-6-13(14)9-12/h12-14H,3-11H2,1-2H3,(H,16,18)/p+1/t12-,13+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=42.6552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.41 g/mol  logS: -2.26544  SlogP: 0.9961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690067  Sterimol/B1: 2.06849  Sterimol/B2: 3.11992  Sterimol/B3: 3.64834
  Sterimol/B4: 8.65612  Sterimol/L: 15.3642 
 
 Surface and Volume Properties
  Accessible surface: 552.668  Positive charged surface: 435.863  Negative charged surface: 116.805  Volume: 286.375
  Hydrophobic surface: 458.669  Hydrophilic surface: 93.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs03334423
PUBCHEM-ZINC05647619