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CHEMDIV-ZINC02916938

 MMsINC code: MMs00890588
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C1N2C(=Nc3n(C)c(cc13)C(=O)N(Cc1ccccc1)CCCC)C=CC=C2
InChI:   InChI=1/C23H24N4O2/c1-3-4-13-26(16-17-10-6-5-7-11-17)23(29)19-15-18-21(25(19)2)24-20-12-8-9-14-27(20)22(18)28/h5-12,14-15H,3-4,13,16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -4.66634  SlogP: 4.6625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898608  Sterimol/B1: 2.28138  Sterimol/B2: 3.22366  Sterimol/B3: 4.95272
  Sterimol/B4: 10.4048  Sterimol/L: 16.8673 
 
 Surface and Volume Properties
  Accessible surface: 654.274  Positive charged surface: 403.359  Negative charged surface: 250.915  Volume: 382.125
  Hydrophobic surface: 551.681  Hydrophilic surface: 102.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.