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OTAVA-ZINC03970578

 MMsINC code: MMs02582439
Type: Neutral
Formula: C24H28N2O2
SMILES:   O(Cc1ccccc1)c1cc2c(NC(C)=C(CN3CCCCCC3)C2=O)cc1
InChI:   InChI=1/C24H28N2O2/c1-18-22(16-26-13-7-2-3-8-14-26)24(27)21-15-20(11-12-23(21)25-18)28-17-19-9-5-4-6-10-19/h4-6,9-12,15H,2-3,7-8,13-14,16-17H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.5 g/mol  logS: -4.8955  SlogP: 5.2902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0637645  Sterimol/B1: 2.52652  Sterimol/B2: 3.98046  Sterimol/B3: 4.07203
  Sterimol/B4: 8.26624  Sterimol/L: 18.4437 
 
 Surface and Volume Properties
  Accessible surface: 666.1  Positive charged surface: 439.365  Negative charged surface: 226.736  Volume: 381.125
  Hydrophobic surface: 608.479  Hydrophilic surface: 57.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02582440
OTAVA-ZINC03970578