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CHEMDIV-ZINC06894789

 MMsINC code: MMs01056671
Type: Neutral
Formula: C24H26ClN3O2
SMILES:   Clc1ccc(cc1)CCNC(=O)C1CC2N(CCC2)C12c1c(N(C)C2=O)cccc1
InChI:   InChI=1/C24H26ClN3O2/c1-27-21-7-3-2-6-19(21)24(23(27)30)20(15-18-5-4-14-28(18)24)22(29)26-13-12-16-8-10-17(25)11-9-16/h2-3,6-11,18,20H,4-5,12-15H2,1H3,(H,26,29)/t18-,20+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.944 g/mol  logS: -4.89697  SlogP: 3.66637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106274  Sterimol/B1: 2.53045  Sterimol/B2: 3.78931  Sterimol/B3: 6.202
  Sterimol/B4: 7.68337  Sterimol/L: 18.5689 
 
 Surface and Volume Properties
  Accessible surface: 665.342  Positive charged surface: 399.604  Negative charged surface: 265.739  Volume: 400.125
  Hydrophobic surface: 611.746  Hydrophilic surface: 53.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01056672
CHEMDIV-ZINC06894789