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PUBCHEM-ZINC02384412

 MMsINC code: MMs02886371
Type: Neutral
Formula: C23H25N5O
SMILES:   O=C(NC(CC)C)c1c2nc3c(nc2n(c1N)-c1cc(cc(c1)C)C)cccc3
InChI:   InChI=1/C23H25N5O/c1-5-15(4)25-23(29)19-20-22(27-18-9-7-6-8-17(18)26-20)28(21(19)24)16-11-13(2)10-14(3)12-16/h6-12,15H,5,24H2,1-4H3,(H,25,29)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.487 g/mol  logS: -6.35257  SlogP: 4.30104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953084  Sterimol/B1: 2.77337  Sterimol/B2: 3.81348  Sterimol/B3: 4.69231
  Sterimol/B4: 11.5564  Sterimol/L: 16.2719 
 
 Surface and Volume Properties
  Accessible surface: 698.063  Positive charged surface: 438.842  Negative charged surface: 259.221  Volume: 386.875
  Hydrophobic surface: 549.36  Hydrophilic surface: 148.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.