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ASINEX-ZINC04861740

 MMsINC code: MMs00388363
Type: Neutral
Formula: C24H29ClN4O
SMILES:   Clc1cc2nc([nH]c2cc1)C1CCN(CC1)CC(=O)Nc1c(cccc1CC)CC
InChI:   InChI=1/C24H29ClN4O/c1-3-16-6-5-7-17(4-2)23(16)28-22(30)15-29-12-10-18(11-13-29)24-26-20-9-8-19(25)14-21(20)27-24/h5-9,14,18H,3-4,10-13,15H2,1-2H3,(H,26,27)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.976 g/mol  logS: -6.07836  SlogP: 5.15914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732976  Sterimol/B1: 2.54064  Sterimol/B2: 3.74824  Sterimol/B3: 4.97911
  Sterimol/B4: 8.53224  Sterimol/L: 20.7251 
 
 Surface and Volume Properties
  Accessible surface: 726.089  Positive charged surface: 454.271  Negative charged surface: 271.818  Volume: 416.625
  Hydrophobic surface: 623.523  Hydrophilic surface: 102.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00388364
ASINEX-ZINC04861740