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NCID-ZINC04428558

 MMsINC code: MMs02386876
Type: Ionized
Formula: C24H33ClN3O2+
SMILES:   Clc1cc2nc3c(cc(OC)c(OC)c3)c(NC(CCC[NH+](CC)CC)C)c2cc1
InChI:   InChI=1/C24H32ClN3O2/c1-6-28(7-2)12-8-9-16(3)26-24-18-11-10-17(25)13-20(18)27-21-15-23(30-5)22(29-4)14-19(21)24/h10-11,13-16H,6-9,12H2,1-5H3,(H,26,27)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431 g/mol  logS: -5.71028  SlogP: 4.5639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931284  Sterimol/B1: 3.86934  Sterimol/B2: 5.74808  Sterimol/B3: 5.97617
  Sterimol/B4: 9.29156  Sterimol/L: 19.4689 
 
 Surface and Volume Properties
  Accessible surface: 754.413  Positive charged surface: 534.26  Negative charged surface: 213.525  Volume: 439.375
  Hydrophobic surface: 631.484  Hydrophilic surface: 122.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02386875
NCID-ZINC04428558