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PUBCHEM-ZINC06043641

 MMsINC code: MMs03510090
Type: Neutral
Formula: C21H28N2O3
SMILES:   O(C)c1c(cccc1OC)CN1CCC(Nc2cc(OC)ccc2)CC1
InChI:   InChI=1/C21H28N2O3/c1-24-19-8-5-7-18(14-19)22-17-10-12-23(13-11-17)15-16-6-4-9-20(25-2)21(16)26-3/h4-9,14,17,22H,10-13,15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.466 g/mol  logS: -3.55065  SlogP: 4.0553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819641  Sterimol/B1: 3.20242  Sterimol/B2: 3.40703  Sterimol/B3: 5.28156
  Sterimol/B4: 5.98277  Sterimol/L: 19.3359 
 
 Surface and Volume Properties
  Accessible surface: 656.025  Positive charged surface: 520.541  Negative charged surface: 135.483  Volume: 364.5
  Hydrophobic surface: 613.47  Hydrophilic surface: 42.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03510091
PUBCHEM-ZINC06043641