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OAKWOOD-ZINC04243947

 MMsINC code: MMs02549173
Type: Ionized
Formula: C12H22N3O+
SMILES:   O1CCCC1C[NH2+]Cc1nccn1CCC
InChI:   InChI=1/C12H21N3O/c1-2-6-15-7-5-14-12(15)10-13-9-11-4-3-8-16-11/h5,7,11,13H,2-4,6,8-10H2,1H3/p+1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=10.0033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.328 g/mol  logS: -0.65504  SlogP: 1.0683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806035  Sterimol/B1: 2.15949  Sterimol/B2: 3.66007  Sterimol/B3: 3.8943
  Sterimol/B4: 7.86104  Sterimol/L: 14.6376 
 
 Surface and Volume Properties
  Accessible surface: 501.417  Positive charged surface: 421.629  Negative charged surface: 79.7873  Volume: 242.75
  Hydrophobic surface: 417.948  Hydrophilic surface: 83.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02549172
OAKWOOD-ZINC04243947