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CHEMDIV-ZINC00210034

 MMsINC code: MMs00840200
Type: Ionized
Formula: C14H22NO2+
SMILES:   O1CCC([NH2+]Cc2ccc(O)cc2)CC1(C)C
InChI:   InChI=1/C14H21NO2/c1-14(2)9-12(7-8-17-14)15-10-11-3-5-13(16)6-4-11/h3-6,12,15-16H,7-10H2,1-2H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.335 g/mol  logS: -2.08848  SlogP: 1.6796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917164  Sterimol/B1: 2.48532  Sterimol/B2: 2.56515  Sterimol/B3: 4.77508
  Sterimol/B4: 5.55436  Sterimol/L: 15.1644 
 
 Surface and Volume Properties
  Accessible surface: 482.143  Positive charged surface: 350.398  Negative charged surface: 131.746  Volume: 254
  Hydrophobic surface: 369.071  Hydrophilic surface: 113.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00840199
CHEMDIV-ZINC00210034