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NCID-ZINC01593417

 MMsINC code: MMs02247779
Type: Neutral
Formula: C15H17NO
SMILES:   O(C)c1ccc(cc1)CC(N)c1ccccc1
InChI:   InChI=1/C15H17NO/c1-17-14-9-7-12(8-10-14)11-15(16)13-5-3-2-4-6-13/h2-10,15H,11,16H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.307 g/mol  logS: -2.92955  SlogP: 3.03317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377395  Sterimol/B1: 3.11495  Sterimol/B2: 3.12228  Sterimol/B3: 3.18201
  Sterimol/B4: 4.65684  Sterimol/L: 16.3225 
 
 Surface and Volume Properties
  Accessible surface: 477.363  Positive charged surface: 312.442  Negative charged surface: 164.921  Volume: 239.75
  Hydrophobic surface: 424.397  Hydrophilic surface: 52.966
 
 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


MMs02247780
NCID-ZINC01593417