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ENAMINE-ZINC06882019

 MMsINC code: MMs01710540
Type: Neutral
Formula: C19H26N2O
SMILES:   O=C(NCc1ccc(cc1)CN1CCCC1)CC1CCC=C1
InChI:   InChI=1/C19H26N2O/c22-19(13-16-5-1-2-6-16)20-14-17-7-9-18(10-8-17)15-21-11-3-4-12-21/h1,5,7-10,16H,2-4,6,11-15H2,(H,20,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.43 g/mol  logS: -2.95849  SlogP: 3.7877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314609  Sterimol/B1: 3.05808  Sterimol/B2: 3.10513  Sterimol/B3: 3.94976
  Sterimol/B4: 4.69952  Sterimol/L: 20.0983 
 
 Surface and Volume Properties
  Accessible surface: 608.749  Positive charged surface: 454.953  Negative charged surface: 153.796  Volume: 321.375
  Hydrophobic surface: 522.252  Hydrophilic surface: 86.497
 
 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


MMs01710541
ENAMINE-ZINC06882019