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NCID-ZINC01669553

 MMsINC code: MMs02305618
Type: Neutral
Formula: C17H21NO
SMILES:   O(C)c1ccc(cc1)C(NC)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/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -3.47905  SlogP: 3.60229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737661  Sterimol/B1: 3.39626  Sterimol/B2: 3.47741  Sterimol/B3: 3.85645
  Sterimol/B4: 5.04939  Sterimol/L: 17.2468 
 
 Surface and Volume Properties
  Accessible surface: 530.542  Positive charged surface: 379.647  Negative charged surface: 150.896  Volume: 278.625
  Hydrophobic surface: 510.985  Hydrophilic surface: 19.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02305619
NCID-ZINC01669553