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PUBCHEM-ZINC03622150

 MMsINC code: MMs03024556
Type: Neutral
Formula: C21H25NO2
SMILES:   O(C(=O)C)C1CCCN(C)C1C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H25NO2/c1-16(23)24-19-14-9-15-22(2)21(19)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-21H,9,14-15H2,1-2H3/t19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.436 g/mol  logS: -3.92817  SlogP: 3.8444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322302  Sterimol/B1: 2.30777  Sterimol/B2: 5.67269  Sterimol/B3: 6.49705
  Sterimol/B4: 6.51424  Sterimol/L: 13.6193 
 
 Surface and Volume Properties
  Accessible surface: 553.582  Positive charged surface: 374.419  Negative charged surface: 179.163  Volume: 332.75
  Hydrophobic surface: 529.246  Hydrophilic surface: 24.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03024557
PUBCHEM-ZINC03622150