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PUBCHEM-ZINC03601979

 MMsINC code: MMs03019153
Type: Neutral
Formula: C21H28N2O2
SMILES:   O(Cc1ccccc1)c1cc(C)c(NC(=O)C(NCCCC)C)cc1
InChI:   InChI=1/C21H28N2O2/c1-4-5-13-22-17(3)21(24)23-20-12-11-19(14-16(20)2)25-15-18-9-7-6-8-10-18/h6-12,14,17,22H,4-5,13,15H2,1-3H3,(H,23,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.467 g/mol  logS: -4.70407  SlogP: 4.55712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256083  Sterimol/B1: 2.40713  Sterimol/B2: 3.63372  Sterimol/B3: 3.72438
  Sterimol/B4: 8.41396  Sterimol/L: 22.4348 
 
 Surface and Volume Properties
  Accessible surface: 680.79  Positive charged surface: 446.279  Negative charged surface: 234.512  Volume: 359.5
  Hydrophobic surface: 585.485  Hydrophilic surface: 95.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03019154
PUBCHEM-ZINC03601979