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NIH-ZINC06492467

 MMsINC code: MMs02537345
Type: Neutral
Formula: C29H34N2O5
SMILES:   O1CCCC1COC(=O)C=1C(C2C(=NC=1C)CC(CC2=O)c1ccc(N(C)C)cc1)c1oc(
cc1)C
InChI:   InChI=1/C29H34N2O5/c1-17-7-12-25(36-17)28-26(29(33)35-16-22-6-5-13-34-22)18(2)30-23-14-20(15-24(32)27(23)28)19-8-10-21(11-9-19)31(3)4/h7-12,20,22,27-28H,5-6,13-16H2,1-4H3/t20-,22-,27-,28+/m0/s1

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Potential Energy
Epot(MMFF94)=123.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.6 g/mol  logS: -5.25775  SlogP: 4.95132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764206  Sterimol/B1: 2.31327  Sterimol/B2: 3.96479  Sterimol/B3: 6.40823
  Sterimol/B4: 8.91397  Sterimol/L: 22.4295 
 
 Surface and Volume Properties
  Accessible surface: 811.062  Positive charged surface: 597.479  Negative charged surface: 213.583  Volume: 478.75
  Hydrophobic surface: 735.334  Hydrophilic surface: 75.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02537346
NIH-ZINC06492467