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NCID-ZINC01591931

 MMsINC code: MMs02246491
Type: Neutral
Formula: C24H31ClN4O
SMILES:   Clc1cc2nc(nc(NC(CCCN(CC)CC)C)c2cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C24H31ClN4O/c1-5-29(6-2)15-7-8-17(3)26-24-21-14-11-19(25)16-22(21)27-23(28-24)18-9-12-20(30-4)13-10-18/h9-14,16-17H,5-8,15H2,1-4H3,(H,26,27,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.992 g/mol  logS: -6.99553  SlogP: 5.8812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130738  Sterimol/B1: 3.03139  Sterimol/B2: 4.25437  Sterimol/B3: 5.90316
  Sterimol/B4: 12.3296  Sterimol/L: 17.209 
 
 Surface and Volume Properties
  Accessible surface: 763.008  Positive charged surface: 492.668  Negative charged surface: 259.493  Volume: 432.375
  Hydrophobic surface: 657.594  Hydrophilic surface: 105.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02246492
NCID-ZINC01591931