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NCID-ZINC01666285

 MMsINC code: MMs02302465
Type: Ionized
Formula: C17H22NO+
SMILES:   OCC[NH2+]C(Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C17H21NO/c19-12-11-18-17(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.369 g/mol  logS: -2.78929  SlogP: 1.39604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137399  Sterimol/B1: 2.46606  Sterimol/B2: 3.42219  Sterimol/B3: 4.52062
  Sterimol/B4: 6.3429  Sterimol/L: 14.5935 
 
 Surface and Volume Properties
  Accessible surface: 515.723  Positive charged surface: 349.723  Negative charged surface: 166  Volume: 282.875
  Hydrophobic surface: 464.012  Hydrophilic surface: 51.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02302464
NCID-ZINC01666285