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CHEMDIV-ZINC05067229

 MMsINC code: MMs00986494
Type: Neutral
Formula: C24H29N3O3
SMILES:   O(CC(=O)NCCCN(Cc1ccccc1)C)C1=CC(=O)N(c2c1cccc2)CC
InChI:   InChI=1/C24H29N3O3/c1-3-27-21-13-8-7-12-20(21)22(16-24(27)29)30-18-23(28)25-14-9-15-26(2)17-19-10-5-4-6-11-19/h4-8,10-13,16H,3,9,14-15,17-18H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -4.56295  SlogP: 3.3153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220627  Sterimol/B1: 2.53929  Sterimol/B2: 2.87979  Sterimol/B3: 5.13975
  Sterimol/B4: 7.80525  Sterimol/L: 23.2679 
 
 Surface and Volume Properties
  Accessible surface: 745.782  Positive charged surface: 506.893  Negative charged surface: 238.889  Volume: 410
  Hydrophobic surface: 625.342  Hydrophilic surface: 120.44
 
 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


MMs00986495
CHEMDIV-ZINC05067229