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CHEMBRIDGE-ZINC04980761

 MMsINC code: MMs00818102
Type: Ionized
Formula: C20H29N2O+
SMILES:   O(CC)c1ccccc1N1CC[NH+](CC1)CC1C2CC(C1)C=C2
InChI:   InChI=1/C20H28N2O/c1-2-23-20-6-4-3-5-19(20)22-11-9-21(10-12-22)15-18-14-16-7-8-17(18)13-16/h3-8,16-18H,2,9-15H2,1H3/p+1/t16-,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.465 g/mol  logS: -3.13545  SlogP: 2.0024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655086  Sterimol/B1: 2.50123  Sterimol/B2: 3.20877  Sterimol/B3: 3.75051
  Sterimol/B4: 8.26542  Sterimol/L: 16.5796 
 
 Surface and Volume Properties
  Accessible surface: 592.776  Positive charged surface: 455.289  Negative charged surface: 137.487  Volume: 339.5
  Hydrophobic surface: 515.056  Hydrophilic surface: 77.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00818101
CHEMBRIDGE-ZINC04980761