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OAKWOOD-ZINC04243941

 MMsINC code: MMs02549161
Type: Ionized
Formula: C11H20N3O+
SMILES:   O1CCCC1C[NH2+]Cc1nccn1CC
InChI:   InChI=1/C11H19N3O/c1-2-14-6-5-13-11(14)9-12-8-10-4-3-7-15-10/h5-6,10,12H,2-4,7-9H2,1H3/p+1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.3892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.301 g/mol  logS: -0.45327  SlogP: 0.6782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904767  Sterimol/B1: 2.44352  Sterimol/B2: 3.03555  Sterimol/B3: 4.47149
  Sterimol/B4: 6.77128  Sterimol/L: 13.841 
 
 Surface and Volume Properties
  Accessible surface: 469.808  Positive charged surface: 394.857  Negative charged surface: 74.9509  Volume: 225.375
  Hydrophobic surface: 388.063  Hydrophilic surface: 81.745
 
 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:


MMs02549160
OAKWOOD-ZINC04243941