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IBS-ZINC02253409

 MMsINC code: MMs01815839
Type: Neutral
Formula: C24H27ClN4O3
SMILES:   Clc1cc(N2CCN(CC2)C(C(=O)Nc2c3c([nH]c2C(OCC)=O)cccc3)C)ccc1
InChI:   InChI=1/C24H27ClN4O3/c1-3-32-24(31)22-21(19-9-4-5-10-20(19)26-22)27-23(30)16(2)28-11-13-29(14-12-28)18-8-6-7-17(25)15-18/h4-10,15-16,26H,3,11-14H2,1-2H3,(H,27,30)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.958 g/mol  logS: -5.56871  SlogP: 4.1472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592808  Sterimol/B1: 2.49131  Sterimol/B2: 3.58938  Sterimol/B3: 4.96882
  Sterimol/B4: 9.61003  Sterimol/L: 21.0725 
 
 Surface and Volume Properties
  Accessible surface: 743.603  Positive charged surface: 460.959  Negative charged surface: 278.006  Volume: 423.625
  Hydrophobic surface: 614.073  Hydrophilic surface: 129.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01815840
IBS-ZINC02253409