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ENAMINE-ZINC02291324

 MMsINC code: MMs01249453
Type: Neutral
Formula: C24H25N5O2
SMILES:   O1CCCC1CNC(=O)c1c2nc3c(nc2n(-c2cccc(C)c2C)c1N)cccc3
InChI:   InChI=1/C24H25N5O2/c1-14-7-5-11-19(15(14)2)29-22(25)20(24(30)26-13-16-8-6-12-31-16)21-23(29)28-18-10-4-3-9-17(18)27-21/h3-5,7,9-11,16H,6,8,12-13,25H2,1-2H3,(H,26,30)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.497 g/mol  logS: -5.87795  SlogP: 3.68154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916506  Sterimol/B1: 2.45846  Sterimol/B2: 3.37897  Sterimol/B3: 5.68703
  Sterimol/B4: 11.2603  Sterimol/L: 17.7661 
 
 Surface and Volume Properties
  Accessible surface: 724.636  Positive charged surface: 475.15  Negative charged surface: 249.486  Volume: 402.75
  Hydrophobic surface: 591.509  Hydrophilic surface: 133.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.