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NCID-ZINC05519371

 MMsINC code: MMs02470059
Type: Ionized
Formula: C25H31ClN3O+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCC3C4[NH+](CCC3)CCCC4)c2cc1
InChI:   InChI=1/C25H30ClN3O/c1-30-19-8-10-22-21(16-19)25(20-9-7-18(26)15-23(20)28-22)27-12-11-17-5-4-14-29-13-3-2-6-24(17)29/h7-10,15-17,24H,2-6,11-14H2,1H3,(H,27,28)/p+1/t17-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.996 g/mol  logS: -5.85936  SlogP: 4.6994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734676  Sterimol/B1: 2.42265  Sterimol/B2: 3.25049  Sterimol/B3: 5.21874
  Sterimol/B4: 13.2045  Sterimol/L: 17.1621 
 
 Surface and Volume Properties
  Accessible surface: 719.339  Positive charged surface: 506.392  Negative charged surface: 203.826  Volume: 423.375
  Hydrophobic surface: 646.278  Hydrophilic surface: 73.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02470058
NCID-ZINC05519371