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CHEMDIV-ZINC06894430

 MMsINC code: MMs01056039
Type: Neutral
Formula: C18H24N2O2
SMILES:   OC(=O)c1[nH]c2c(ccc(c2)C)c1CNC1CCC(CC1)C
InChI:   InChI=1/C18H24N2O2/c1-11-3-6-13(7-4-11)19-10-15-14-8-5-12(2)9-16(14)20-17(15)18(21)22/h5,8-9,11,13,19-20H,3-4,6-7,10H2,1-2H3,(H,21,22)/t11-,13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.402 g/mol  logS: -3.99788  SlogP: 4.10922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062128  Sterimol/B1: 2.49062  Sterimol/B2: 3.06849  Sterimol/B3: 3.89758
  Sterimol/B4: 9.14889  Sterimol/L: 15.3481 
 
 Surface and Volume Properties
  Accessible surface: 562.508  Positive charged surface: 376.151  Negative charged surface: 182.432  Volume: 304.625
  Hydrophobic surface: 411.568  Hydrophilic surface: 150.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.