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PUBCHEM-ZINC05029871

 MMsINC code: MMs03190717
Type: Neutral
Formula: C24H27N5O
SMILES:   O=C(NCCC(C)C)c1c2nc3c(nc2n(-c2cc(ccc2C)C)c1N)cccc3
InChI:   InChI=1/C24H27N5O/c1-14(2)11-12-26-24(30)20-21-23(28-18-8-6-5-7-17(18)27-21)29(22(20)25)19-13-15(3)9-10-16(19)4/h5-10,13-14H,11-12,25H2,1-4H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.514 g/mol  logS: -6.74235  SlogP: 4.54864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113608  Sterimol/B1: 2.26447  Sterimol/B2: 2.44054  Sterimol/B3: 7.45315
  Sterimol/B4: 11.6515  Sterimol/L: 17.2178 
 
 Surface and Volume Properties
  Accessible surface: 729.281  Positive charged surface: 466.364  Negative charged surface: 262.917  Volume: 402.125
  Hydrophobic surface: 564.044  Hydrophilic surface: 165.237
 
 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.