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NIH-ZINC06498727

 MMsINC code: MMs02537803
Type: Neutral
Formula: C24H23N3O5
SMILES:   O1c2c(CC1C)cc(cc2)C(=O)C=1C(N(CCCn2ccnc2)C(=O)C=1O)c1occc1
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/h2,4-7,10-11,13-15,21,29H,3,8-9,12H2,1H3/t15-,21-/m1/s1

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Potential Energy
Epot(MMFF94)=81.6111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.464 g/mol  logS: -4.66997  SlogP: 3.82997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15029  Sterimol/B1: 4.03409  Sterimol/B2: 4.55743  Sterimol/B3: 6.91348
  Sterimol/B4: 8.60092  Sterimol/L: 16.8253 
 
 Surface and Volume Properties
  Accessible surface: 720.878  Positive charged surface: 456.043  Negative charged surface: 264.835  Volume: 405.25
  Hydrophobic surface: 531.31  Hydrophilic surface: 189.568
 
 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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Ions/Tautomers related molecules


MMs02537806
NIH-ZINC06498727


MMs02537804
NIH-ZINC06498727


MMs02537805
NIH-ZINC06498727