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NIH-ZINC04100087

 MMsINC code: MMs02531125
Type: Neutral
Formula: C25H30N4O5
SMILES:   O(CC)c1ccc(cc1)-c1nn2C=C(C(O)=O)C(=Nc2c1)C1CCN(CC1)C(OC(C)(C
)C)=O
InChI:   InChI=1/C25H30N4O5/c1-5-33-18-8-6-16(7-9-18)20-14-21-26-22(19(23(30)31)15-29(21)27-20)17-10-12-28(13-11-17)24(32)34-25(2,3)4/h6-9,14-15,17H,5,10-13H2,1-4H3,(H,30,31)

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Potential Energy
Epot(MMFF94)=97.4033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.538 g/mol  logS: -5.11533  SlogP: 4.6075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241954  Sterimol/B1: 3.14561  Sterimol/B2: 3.50846  Sterimol/B3: 3.76271
  Sterimol/B4: 10.246  Sterimol/L: 22.6207 
 
 Surface and Volume Properties
  Accessible surface: 787.049  Positive charged surface: 524.133  Negative charged surface: 262.916  Volume: 443.75
  Hydrophobic surface: 585.371  Hydrophilic surface: 201.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs02531126
NIH-ZINC04100087