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IFLAB-ZINC04367596

 MMsINC code: MMs02047856
Type: Neutral
Formula: C19H28N2O2
SMILES:   O(CCC)c1cc2c(NC(C)=C(CN(CCCC)C)C2=O)cc1
InChI:   InChI=1/C19H28N2O2/c1-5-7-10-21(4)13-17-14(3)20-18-9-8-15(23-11-6-2)12-16(18)19(17)22/h8-9,12H,5-7,10-11,13H2,1-4H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.445 g/mol  logS: -3.74486  SlogP: 4.0895  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0351533  Sterimol/B1: 2.34504  Sterimol/B2: 2.43413  Sterimol/B3: 4.48642
  Sterimol/B4: 8.13976  Sterimol/L: 20.0305 
 
 Surface and Volume Properties
  Accessible surface: 623.347  Positive charged surface: 460.268  Negative charged surface: 163.079  Volume: 336.25
  Hydrophobic surface: 515.545  Hydrophilic surface: 107.802
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02047857
IFLAB-ZINC04367596