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NCID-ZINC01666401

 MMsINC code: MMs02302630
Type: Ionized
Formula: C19H26NO+
SMILES:   OCC([NH2+]C(Cc1ccccc1)c1ccc(cc1)C)(C)C
InChI:   InChI=1/C19H25NO/c1-15-9-11-17(12-10-15)18(20-19(2,3)14-21)13-16-7-5-4-6-8-16/h4-12,18,20-21H,13-14H2,1-3H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.423 g/mol  logS: -3.85616  SlogP: 2.70859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169298  Sterimol/B1: 3.28163  Sterimol/B2: 3.69068  Sterimol/B3: 3.84887
  Sterimol/B4: 7.12062  Sterimol/L: 15.3108 
 
 Surface and Volume Properties
  Accessible surface: 553.628  Positive charged surface: 371.692  Negative charged surface: 181.936  Volume: 317.75
  Hydrophobic surface: 478.187  Hydrophilic surface: 75.441
 
 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:


MMs02302629
NCID-ZINC01666401