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PUBCHEM-ZINC03631087

 MMsINC code: MMs03027518
Type: Ionized
Formula: C11H22N3O+
SMILES:   O=C(NC1CC[NH+](C1)C1CCCCC1)N
InChI:   InChI=1/C11H21N3O/c12-11(15)13-9-6-7-14(8-9)10-4-2-1-3-5-10/h9-10H,1-8H2,(H3,12,13,15)/p+1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=-6.84094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.317 g/mol  logS: -1.40557  SlogP: -0.3554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060493  Sterimol/B1: 2.75254  Sterimol/B2: 3.20835  Sterimol/B3: 3.55717
  Sterimol/B4: 4.31498  Sterimol/L: 14.802 
 
 Surface and Volume Properties
  Accessible surface: 444.228  Positive charged surface: 368.126  Negative charged surface: 76.1021  Volume: 223.875
  Hydrophobic surface: 298.052  Hydrophilic surface: 146.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs03027517
PUBCHEM-ZINC03631087