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CHEMBRIDGE-ZINC04725580

 MMsINC code: MMs00780835
Type: Neutral
Formula: C24H30N2O
SMILES:   O=C(NC(C)c1ccccc1)C1CCN(CC1)C\C(=C/c1ccccc1)\C
InChI:   InChI=1/C24H30N2O/c1-19(17-21-9-5-3-6-10-21)18-26-15-13-23(14-16-26)24(27)25-20(2)22-11-7-4-8-12-22/h3-12,17,20,23H,13-16,18H2,1-2H3,(H,25,27)/b19-17+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.517 g/mol  logS: -4.35564  SlogP: 4.7748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669616  Sterimol/B1: 3.27789  Sterimol/B2: 3.84302  Sterimol/B3: 4.61541
  Sterimol/B4: 7.32239  Sterimol/L: 17.9435 
 
 Surface and Volume Properties
  Accessible surface: 689.814  Positive charged surface: 446.235  Negative charged surface: 243.579  Volume: 387.375
  Hydrophobic surface: 633.376  Hydrophilic surface: 56.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00780836
CHEMBRIDGE-ZINC04725580