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PUBCHEM-ZINC05575491

 MMsINC code: MMs03311500
Type: Neutral
Formula: C18H21NO2
SMILES:   O(C(=O)C(CNCc1ccccc1)c1ccccc1)CC
InChI:   InChI=1/C18H21NO2/c1-2-21-18(20)17(16-11-7-4-8-12-16)14-19-13-15-9-5-3-6-10-15/h3-12,17,19H,2,13-14H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.371 g/mol  logS: -3.56469  SlogP: 3.3895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941822  Sterimol/B1: 2.49384  Sterimol/B2: 3.21074  Sterimol/B3: 4.34945
  Sterimol/B4: 8.47344  Sterimol/L: 15.8505 
 
 Surface and Volume Properties
  Accessible surface: 585.818  Positive charged surface: 375.164  Negative charged surface: 210.654  Volume: 299
  Hydrophobic surface: 528.883  Hydrophilic surface: 56.935
 
 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


MMs03311501
PUBCHEM-ZINC05575491