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NCID-ZINC01564988

 MMsINC code: MMs02226598
Type: Neutral
Formula: C25H29ClN4O2
SMILES:   Clc1ccc(-n2nc(c3CCc4cc(OC)ccc4-c23)C(=O)NCCN(CC)CC)cc1
InChI:   InChI=1/C25H29ClN4O2/c1-4-29(5-2)15-14-27-25(31)23-22-12-6-17-16-20(32-3)11-13-21(17)24(22)30(28-23)19-9-7-18(26)8-10-19/h7-11,13,16H,4-6,12,14-15H2,1-3H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.986 g/mol  logS: -6.10235  SlogP: 4.37144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299173  Sterimol/B1: 2.2451  Sterimol/B2: 5.18535  Sterimol/B3: 6.43214
  Sterimol/B4: 7.15504  Sterimol/L: 21.103 
 
 Surface and Volume Properties
  Accessible surface: 770.903  Positive charged surface: 513.543  Negative charged surface: 257.361  Volume: 437.375
  Hydrophobic surface: 650.054  Hydrophilic surface: 120.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02226599
NCID-ZINC01564988