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AURORAFEINCHEMIE-ZINC06732255

 MMsINC code: MMs00480321
Type: Ionized
Formula: C11H17N2O+
SMILES:   Oc1ccc(cc1)C1[NH2+]CCCNC1
InChI:   InChI=1/C11H16N2O/c14-10-4-2-9(3-5-10)11-8-12-6-1-7-13-11/h2-5,11-14H,1,6-8H2/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.27 g/mol  logS: -0.85659  SlogP: 0.0855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134071  Sterimol/B1: 2.65091  Sterimol/B2: 2.79379  Sterimol/B3: 4.06227
  Sterimol/B4: 4.19338  Sterimol/L: 12.9179 
 
 Surface and Volume Properties
  Accessible surface: 406.277  Positive charged surface: 311.382  Negative charged surface: 94.8948  Volume: 202.625
  Hydrophobic surface: 297.519  Hydrophilic surface: 108.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00480320
AURORAFEINCHEMIE-ZINC06732255