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PUBCHEM-ZINC04264956

 MMsINC code: MMs03109482
Type: Neutral
Formula: C24H23N5O2
SMILES:   o1nc(C)c(-c2cc3c(ncnc3NCCc3c4cc(OC)ccc4[nH]c3)cc2)c1C
InChI:   InChI=1/C24H23N5O2/c1-14-23(15(2)31-29-14)16-4-6-22-20(10-16)24(28-13-27-22)25-9-8-17-12-26-21-7-5-18(30-3)11-19(17)21/h4-7,10-13,26H,8-9H2,1-3H3,(H,25,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.481 g/mol  logS: -6.1113  SlogP: 5.04611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116604  Sterimol/B1: 2.78793  Sterimol/B2: 4.07328  Sterimol/B3: 6.10119
  Sterimol/B4: 6.73252  Sterimol/L: 18.6358 
 
 Surface and Volume Properties
  Accessible surface: 717.351  Positive charged surface: 468.169  Negative charged surface: 239.564  Volume: 399
  Hydrophobic surface: 552.52  Hydrophilic surface: 164.831
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.