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IBS-ZINC02404777

 MMsINC code: MMs01853116
Type: Neutral
Formula: C25H23N5O
SMILES:   O=C1CC(Cc2nc(ncc12)Nc1nc(c2cc(C)c(cc2n1)C)C)c1ccccc1
InChI:   InChI=1/C25H23N5O/c1-14-9-19-16(3)27-25(29-21(19)10-15(14)2)30-24-26-13-20-22(28-24)11-18(12-23(20)31)17-7-5-4-6-8-17/h4-10,13,18H,11-12H2,1-3H3,(H,26,27,28,29,30)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.493 g/mol  logS: -7.34986  SlogP: 5.00133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190054  Sterimol/B1: 3.70316  Sterimol/B2: 3.76927  Sterimol/B3: 4.6219
  Sterimol/B4: 5.25086  Sterimol/L: 21.846 
 
 Surface and Volume Properties
  Accessible surface: 693.059  Positive charged surface: 441.062  Negative charged surface: 246.405  Volume: 397.625
  Hydrophobic surface: 568.58  Hydrophilic surface: 124.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.