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CHEMDIV-ZINC00071778

 MMsINC code: MMs00830655
Type: Neutral
Formula: C19H26N2O2
SMILES:   O(CC)c1cc2c(NC(C)=C(CN3CCCCC3C)C2=O)cc1
InChI:   InChI=1/C19H26N2O2/c1-4-23-15-8-9-18-16(11-15)19(22)17(14(3)20-18)12-21-10-6-5-7-13(21)2/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,20,22)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.429 g/mol  logS: -3.58025  SlogP: 3.8419  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0855388  Sterimol/B1: 2.57813  Sterimol/B2: 3.81055  Sterimol/B3: 4.40327
  Sterimol/B4: 6.83307  Sterimol/L: 16.9745 
 
 Surface and Volume Properties
  Accessible surface: 570.772  Positive charged surface: 411.731  Negative charged surface: 159.041  Volume: 320.5
  Hydrophobic surface: 473.586  Hydrophilic surface: 97.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00830656
CHEMDIV-ZINC00071778