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CHEMBRIDGE-ZINC04819397

 MMsINC code: MMs00791426
Type: Neutral
Formula: C24H28N2O3
SMILES:   O(CC(O)CN1CCN(CC1)c1ccc(OC)cc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H28N2O3/c1-28-23-10-7-21(8-11-23)26-14-12-25(13-15-26)17-22(27)18-29-24-9-6-19-4-2-3-5-20(19)16-24/h2-11,16,22,27H,12-15,17-18H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -4.92946  SlogP: 3.4103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223302  Sterimol/B1: 2.76236  Sterimol/B2: 3.70283  Sterimol/B3: 4.39306
  Sterimol/B4: 4.95586  Sterimol/L: 24.668 
 
 Surface and Volume Properties
  Accessible surface: 710.763  Positive charged surface: 488.912  Negative charged surface: 210.873  Volume: 393
  Hydrophobic surface: 638.321  Hydrophilic surface: 72.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00791427
CHEMBRIDGE-ZINC04819397