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CHEMDIV-ZINC04715562

 MMsINC code: MMs00943787
Type: Neutral
Formula: C21H25NO
SMILES:   O=C1C(C)C(NC(C1C)c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C21H25NO/c1-13-5-9-17(10-6-13)19-15(3)21(23)16(4)20(22-19)18-11-7-14(2)8-12-18/h5-12,15-16,19-20,22H,1-4H3/t15-,16-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.437 g/mol  logS: -4.48869  SlogP: 4.72134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124096  Sterimol/B1: 2.13153  Sterimol/B2: 3.51449  Sterimol/B3: 4.58468
  Sterimol/B4: 8.25838  Sterimol/L: 15.1217 
 
 Surface and Volume Properties
  Accessible surface: 561.88  Positive charged surface: 357.582  Negative charged surface: 204.298  Volume: 324.625
  Hydrophobic surface: 485.121  Hydrophilic surface: 76.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00943788
CHEMDIV-ZINC04715562