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PUBCHEM-ZINC06044738

 MMsINC code: MMs03511172
Type: Neutral
Formula: C21H26N2O2
SMILES:   OC(=O)C1N(CCC1)C(c1cc(ccc1)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C21H26N2O2/c1-15-6-4-7-17(14-15)20(23-13-5-8-19(23)21(24)25)16-9-11-18(12-10-16)22(2)3/h4,6-7,9-12,14,19-20H,5,8,13H2,1-3H3,(H,24,25)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -3.97378  SlogP: 3.79492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152503  Sterimol/B1: 2.45769  Sterimol/B2: 3.0009  Sterimol/B3: 5.55018
  Sterimol/B4: 9.94974  Sterimol/L: 14.8664 
 
 Surface and Volume Properties
  Accessible surface: 597.275  Positive charged surface: 450.076  Negative charged surface: 147.199  Volume: 345
  Hydrophobic surface: 534.738  Hydrophilic surface: 62.537
 
 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


MMs03511173
PUBCHEM-ZINC06044738