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NCID-ZINC01591926

 MMsINC code: MMs02246482
Type: Ionized
Formula: C23H36N3O+
SMILES:   O(C)c1cc2c(nc3c(CCCC3)c2NC(CCC[NH+](CC)CC)C)cc1
InChI:   InChI=1/C23H35N3O/c1-5-26(6-2)15-9-10-17(3)24-23-19-11-7-8-12-21(19)25-22-14-13-18(27-4)16-20(22)23/h13-14,16-17H,5-12,15H2,1-4H3,(H,24,25)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.561 g/mol  logS: -4.16774  SlogP: 3.62744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130643  Sterimol/B1: 3.82575  Sterimol/B2: 4.29665  Sterimol/B3: 6.27626
  Sterimol/B4: 7.73551  Sterimol/L: 17.1668 
 
 Surface and Volume Properties
  Accessible surface: 687.572  Positive charged surface: 547.888  Negative charged surface: 136.177  Volume: 408
  Hydrophobic surface: 587.06  Hydrophilic surface: 100.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02246481
NCID-ZINC01591926