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CHEMDIV-ZINC02939584

 MMsINC code: MMs00894804
Type: Neutral
Formula: C24H28N2O
SMILES:   O=C(N1CCN(CC1)C1c2c(-c3c1cccc3)cccc2)C1CCCCC1
InChI:   InChI=1/C24H28N2O/c27-24(18-8-2-1-3-9-18)26-16-14-25(15-17-26)23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h4-7,10-13,18,23H,1-3,8-9,14-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.501 g/mol  logS: -5.87505  SlogP: 4.5764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749258  Sterimol/B1: 3.43809  Sterimol/B2: 3.44091  Sterimol/B3: 4.57134
  Sterimol/B4: 7.95579  Sterimol/L: 17.2465 
 
 Surface and Volume Properties
  Accessible surface: 624.028  Positive charged surface: 427.825  Negative charged surface: 190.368  Volume: 370.875
  Hydrophobic surface: 597.148  Hydrophilic surface: 26.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules


MMs00894805
CHEMDIV-ZINC02939584