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PUBCHEM-ZINC02359425

 MMsINC code: MMs02885633
Type: Neutral
Formula: C23H25N5O2
SMILES:   O(CCCNC(=O)c1c2nc3c(nc2n(c1N)-c1cc(ccc1)C)cccc3)CC
InChI:   InChI=1/C23H25N5O2/c1-3-30-13-7-12-25-23(29)19-20-22(27-18-11-5-4-10-17(18)26-20)28(21(19)24)16-9-6-8-15(2)14-16/h4-6,8-11,14H,3,7,12-13,24H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -5.69408  SlogP: 3.62072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580292  Sterimol/B1: 3.25029  Sterimol/B2: 5.54749  Sterimol/B3: 5.75942
  Sterimol/B4: 8.99278  Sterimol/L: 20.0384 
 
 Surface and Volume Properties
  Accessible surface: 741.362  Positive charged surface: 495.999  Negative charged surface: 245.363  Volume: 396.25
  Hydrophobic surface: 586.966  Hydrophilic surface: 154.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.