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NIH-ZINC06498727

 MMsINC code: MMs02537806
Type: Tautomer
Formula: C24H23N3O5
SMILES:   O1c2c(CC1C)cc(cc2)/C(/O)=C/1\C(N(CCCn2ccnc2)C(=O)C\1=O)c1occ
c1
InChI:   InChI=1/C24H23N3O5/c1-15-12-17-13-16(5-6-18(17)32-15)22(28)20-21(19-4-2-11-31-19)27(24(30)23(20)29)9-3-8-26-10-7-25-14-26/h2,4-7,10-11,13-15,21,28H,3,8-9,12H2,1H3/b22-20+/t15-,21-/m1/s1

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Potential Energy
Epot(MMFF94)=96.6769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.464 g/mol  logS: -4.66997  SlogP: 3.67337  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0861362  Sterimol/B1: 3.60104  Sterimol/B2: 4.47481  Sterimol/B3: 5.06835
  Sterimol/B4: 6.89315  Sterimol/L: 20.0494 
 
 Surface and Volume Properties
  Accessible surface: 712.951  Positive charged surface: 455.605  Negative charged surface: 257.346  Volume: 402.125
  Hydrophobic surface: 546.067  Hydrophilic surface: 166.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02537803
NIH-ZINC06498727