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CHEMBRIDGE-ZINC01201261

 MMsINC code: MMs00686739
Type: Neutral
Formula: C25H34N2O2
SMILES:   O(C)c1cc(OC)ccc1CN1CCN(CC1)C1CCC(CC1)c1ccccc1
InChI:   InChI=1/C25H34N2O2/c1-28-24-13-10-22(25(18-24)29-2)19-26-14-16-27(17-15-26)23-11-8-21(9-12-23)20-6-4-3-5-7-20/h3-7,10,13,18,21,23H,8-9,11-12,14-17,19H2,1-2H3/t21-,23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.559 g/mol  logS: -4.37712  SlogP: 4.8142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917327  Sterimol/B1: 2.40135  Sterimol/B2: 2.41105  Sterimol/B3: 6.88661
  Sterimol/B4: 8.04637  Sterimol/L: 20.3244 
 
 Surface and Volume Properties
  Accessible surface: 710.915  Positive charged surface: 549.406  Negative charged surface: 161.509  Volume: 413.5
  Hydrophobic surface: 689.612  Hydrophilic surface: 21.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00686740
CHEMBRIDGE-ZINC01201261