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NCID-ZINC04416939

 MMsINC code: MMs02386619
Type: Ionized
Formula: C23H32N3O+
SMILES:   O(C)c1cc2c(nc3c(cccc3)c2NC(CCC[NH+](CC)CC)C)cc1
InChI:   InChI=1/C23H31N3O/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/h7-8,11-14,16-17H,5-6,9-10,15H2,1-4H3,(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)=92.5275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.529 g/mol  logS: -4.92561  SlogP: 3.9019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120764  Sterimol/B1: 4.01569  Sterimol/B2: 5.54211  Sterimol/B3: 6.29633
  Sterimol/B4: 7.92703  Sterimol/L: 17.3302 
 
 Surface and Volume Properties
  Accessible surface: 689.508  Positive charged surface: 500.418  Negative charged surface: 183.009  Volume: 398.875
  Hydrophobic surface: 573.225  Hydrophilic surface: 116.283
 
 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:


MMs02386618
NCID-ZINC04416939