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PUBCHEM-ZINC04098584

 MMsINC code: MMs03091096
Type: Neutral
Formula: C18H25NO2
SMILES:   OC(CC1N(C)C(CC=C1)CC(=O)c1ccccc1)CC
InChI:   InChI=1/C18H25NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-10,15-17,20H,3,11-13H2,1-2H3/t15-,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.403 g/mol  logS: -2.53439  SlogP: 3.0493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349427  Sterimol/B1: 3.31093  Sterimol/B2: 3.31349  Sterimol/B3: 3.85128
  Sterimol/B4: 5.06243  Sterimol/L: 18.6357 
 
 Surface and Volume Properties
  Accessible surface: 557.018  Positive charged surface: 376.742  Negative charged surface: 180.277  Volume: 304.125
  Hydrophobic surface: 445.143  Hydrophilic surface: 111.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03091097
PUBCHEM-ZINC04098584