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ASINEX-ZINC03855682

 MMsINC code: MMs00290575
Type: Neutral
Formula: C25H28N4O2
SMILES:   O(C)c1ccc(cc1)CNCC1=Cc2c(n(nc2C(C)(C)C)-c2ccccc2)NC1=O
InChI:   InChI=1/C25H28N4O2/c1-25(2,3)22-21-14-18(16-26-15-17-10-12-20(31-4)13-11-17)24(30)27-23(21)29(28-22)19-8-6-5-7-9-19/h5-14,26H,15-16H2,1-4H3,(H,27,30)

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Potential Energy
Epot(MMFF94)=119.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -5.19387  SlogP: 4.5701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117126  Sterimol/B1: 2.60918  Sterimol/B2: 3.33318  Sterimol/B3: 6.06502
  Sterimol/B4: 9.5738  Sterimol/L: 18.9338 
 
 Surface and Volume Properties
  Accessible surface: 736.272  Positive charged surface: 466.376  Negative charged surface: 269.895  Volume: 416.5
  Hydrophobic surface: 589.423  Hydrophilic surface: 146.849
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00290576
ASINEX-ZINC03855682