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ENAMINE-ZINC06882019

 MMsINC code: MMs01710541
Type: Ionized
Formula: C19H27N2O+
SMILES:   O=C(NCc1ccc(cc1)C[NH+]1CCCC1)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)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.438 g/mol  logS: -2.9341  SlogP: 2.3706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030144  Sterimol/B1: 2.41233  Sterimol/B2: 2.73204  Sterimol/B3: 4.10192
  Sterimol/B4: 5.13362  Sterimol/L: 20.2589 
 
 Surface and Volume Properties
  Accessible surface: 617.206  Positive charged surface: 467.169  Negative charged surface: 150.037  Volume: 325.75
  Hydrophobic surface: 512.808  Hydrophilic surface: 104.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01710540
ENAMINE-ZINC06882019