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NCID-ZINC01669553

 MMsINC code: MMs02305619
Type: Ionized
Formula: C17H22NO+
SMILES:   O(C)c1ccc(cc1)C([NH2+]C)Cc1ccc(cc1)C
InChI:   InChI=1/C17H21NO/c1-13-4-6-14(7-5-13)12-17(18-2)15-8-10-16(19-3)11-9-15/h4-11,17-18H,12H2,1-3H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.369 g/mol  logS: -3.45466  SlogP: 2.57609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887227  Sterimol/B1: 3.24799  Sterimol/B2: 3.49248  Sterimol/B3: 4.26974
  Sterimol/B4: 4.69157  Sterimol/L: 17.4936 
 
 Surface and Volume Properties
  Accessible surface: 539.648  Positive charged surface: 394.247  Negative charged surface: 145.4  Volume: 285
  Hydrophobic surface: 491.682  Hydrophilic surface: 47.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02305618
NCID-ZINC01669553