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PUBCHEM-ZINC04258543

 MMsINC code: MMs03107878
Type: Neutral
Formula: C23H25N5O
SMILES:   O(C)c1cc2c([nH]cc2CCNc2ncncc2-c2ccc(N(C)C)cc2)cc1
InChI:   InChI=1/C23H25N5O/c1-28(2)18-6-4-16(5-7-18)21-14-24-15-27-23(21)25-11-10-17-13-26-22-9-8-19(29-3)12-20(17)22/h4-9,12-15,26H,10-11H2,1-3H3,(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.487 g/mol  logS: -4.9189  SlogP: 4.35407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137495  Sterimol/B1: 2.87989  Sterimol/B2: 4.31918  Sterimol/B3: 6.63291
  Sterimol/B4: 9.27269  Sterimol/L: 17.8036 
 
 Surface and Volume Properties
  Accessible surface: 700.786  Positive charged surface: 533.527  Negative charged surface: 158.698  Volume: 388
  Hydrophobic surface: 571.954  Hydrophilic surface: 128.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.