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CHEMDIV-ZINC06791148

 MMsINC code: MMs01023800
Type: Neutral
Formula: C23H25N5O
SMILES:   O1c2c(N(c3cc(nnc13)N1CCN(CC1)c1cc(ccc1C)C)C)cccc2
InChI:   InChI=1/C23H25N5O/c1-16-8-9-17(2)19(14-16)27-10-12-28(13-11-27)22-15-20-23(25-24-22)29-21-7-5-4-6-18(21)26(20)3/h4-9,14-15H,10-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=235.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.487 g/mol  logS: -5.47469  SlogP: 4.29364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507146  Sterimol/B1: 2.26225  Sterimol/B2: 2.96669  Sterimol/B3: 5.05142
  Sterimol/B4: 6.96689  Sterimol/L: 20.2234 
 
 Surface and Volume Properties
  Accessible surface: 662.253  Positive charged surface: 445.579  Negative charged surface: 216.673  Volume: 383
  Hydrophobic surface: 586.323  Hydrophilic surface: 75.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.