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CHEMBRIDGE-ZINC02508804

 MMsINC code: MMs00712072
Type: Neutral
Formula: C25H27N5O4
SMILES:   O=C1N2C(=NC=3N(CCOCCO)C(=N)C(=CC1=3)C(=O)NC(C)c1ccccc1)C(=CC
=C2)C
InChI:   InChI=1/C25H27N5O4/c1-16-7-6-10-30-22(16)28-23-20(25(30)33)15-19(21(26)29(23)11-13-34-14-12-31)24(32)27-17(2)18-8-4-3-5-9-18/h3-10,15,17,26,31H,11-14H2,1-2H3,(H,27,32)/b26-21-/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=100.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.522 g/mol  logS: -5.00851  SlogP: 2.11337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121338  Sterimol/B1: 2.32552  Sterimol/B2: 5.32792  Sterimol/B3: 5.63523
  Sterimol/B4: 6.97718  Sterimol/L: 18.4677 
 
 Surface and Volume Properties
  Accessible surface: 754.332  Positive charged surface: 490.467  Negative charged surface: 263.865  Volume: 436.875
  Hydrophobic surface: 568.944  Hydrophilic surface: 185.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.