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PUBCHEM-ZINC02006222

 MMsINC code: MMs02846358
Type: Ionized
Formula: C14H22NO+
SMILES:   OC(C[NH2+]C)c1cc2CCCCCc2cc1
InChI:   InChI=1/C14H21NO/c1-15-10-14(16)13-8-7-11-5-3-2-4-6-12(11)9-13/h7-9,14-16H,2-6,10H2,1H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.336 g/mol  logS: -3.28991  SlogP: 1.27754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646044  Sterimol/B1: 2.51156  Sterimol/B2: 4.12061  Sterimol/B3: 4.24111
  Sterimol/B4: 4.43771  Sterimol/L: 15.1826 
 
 Surface and Volume Properties
  Accessible surface: 470.844  Positive charged surface: 384.01  Negative charged surface: 86.8342  Volume: 245.5
  Hydrophobic surface: 377.936  Hydrophilic surface: 92.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02846357
PUBCHEM-ZINC02006222