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PUBCHEM-ZINC02256024

 MMsINC code: MMs02884882
Type: Neutral
Formula: C26H25N5O2
SMILES:   O1CCCC1CN1C(=Nc2n(c3nc4c(nc3c2C1=O)cccc4)-c1ccc(cc1)CC)C
InChI:   InChI=1/C26H25N5O2/c1-3-17-10-12-18(13-11-17)31-24-22(23-25(31)29-21-9-5-4-8-20(21)28-23)26(32)30(16(2)27-24)15-19-7-6-14-33-19/h4-5,8-13,19H,3,6-7,14-15H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.519 g/mol  logS: -7.07363  SlogP: 4.82077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619302  Sterimol/B1: 2.89564  Sterimol/B2: 3.61082  Sterimol/B3: 4.10082
  Sterimol/B4: 12.1825  Sterimol/L: 18.0492 
 
 Surface and Volume Properties
  Accessible surface: 734.739  Positive charged surface: 487.344  Negative charged surface: 247.395  Volume: 422.5
  Hydrophobic surface: 628.611  Hydrophilic surface: 106.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.