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SIAL-ZINC05349856

 MMsINC code: MMs03929969
Type: Ionized
Formula: C23H25Cl2N4O2+
SMILES:   Clc1cc(N2CC[NH+](CC2)CCCNC(=O)c2nc3c(cc(Cl)cc3)c(O)c2)ccc1
InChI:   InChI=1/C23H24Cl2N4O2/c24-16-3-1-4-18(13-16)29-11-9-28(10-12-29)8-2-7-26-23(31)21-15-22(30)19-14-17(25)5-6-20(19)27-21/h1,3-6,13-15H,2,7-12H2,(H,26,31)(H,27,30)/p+1

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Potential Energy
Epot(MMFF94)=106.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.385 g/mol  logS: -5.32496  SlogP: 2.7722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572993  Sterimol/B1: 2.65753  Sterimol/B2: 3.98103  Sterimol/B3: 4.82353
  Sterimol/B4: 6.30669  Sterimol/L: 23.5733 
 
 Surface and Volume Properties
  Accessible surface: 744.659  Positive charged surface: 427.888  Negative charged surface: 311.409  Volume: 423.625
  Hydrophobic surface: 609.329  Hydrophilic surface: 135.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03929968
SIAL-ZINC05349856