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NCID-ZINC01665862

 MMsINC code: MMs02302006
Type: Neutral
Formula: C17H21NO
SMILES:   O(C)c1ccc(cc1)C(NCC)Cc1ccccc1
InChI:   InChI=1/C17H21NO/c1-3-18-17(13-14-7-5-4-6-8-14)15-9-11-16(19-2)12-10-15/h4-12,17-18H,3,13H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -3.33234  SlogP: 3.68397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101761  Sterimol/B1: 2.12862  Sterimol/B2: 2.65537  Sterimol/B3: 4.52997
  Sterimol/B4: 7.84368  Sterimol/L: 16.2915 
 
 Surface and Volume Properties
  Accessible surface: 528.821  Positive charged surface: 361.307  Negative charged surface: 167.514  Volume: 279.125
  Hydrophobic surface: 492.604  Hydrophilic surface: 36.217
 
 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


MMs02302007
NCID-ZINC01665862