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NCID-ZINC01593698

 MMsINC code: MMs02248097
Type: Neutral
Formula: C19H25NO2
SMILES:   O(C)c1ccc(cc1)C(NCCCC)C(O)c1ccccc1
InChI:   InChI=1/C19H25NO2/c1-3-4-14-20-18(15-10-12-17(22-2)13-11-15)19(21)16-8-6-5-7-9-16/h5-13,18-21H,3-4,14H2,1-2H3/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.414 g/mol  logS: -3.78532  SlogP: 4.0506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126236  Sterimol/B1: 2.32562  Sterimol/B2: 3.48495  Sterimol/B3: 4.17733
  Sterimol/B4: 10.1166  Sterimol/L: 16.0617 
 
 Surface and Volume Properties
  Accessible surface: 600.314  Positive charged surface: 414.623  Negative charged surface: 185.691  Volume: 322.125
  Hydrophobic surface: 532.872  Hydrophilic surface: 67.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02248098
NCID-ZINC01593698