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NIH-ZINC04056894

 MMsINC code: MMs02529581
Type: Neutral
Formula: C26H29N3O5
SMILES:   O(C)c1cc(Nc2nc3c(cccc3)c(c2)C(=O)N2CC(CCC2)C(OCC)=O)ccc1OC
InChI:   InChI=1/C26H29N3O5/c1-4-34-26(31)17-8-7-13-29(16-17)25(30)20-15-24(28-21-10-6-5-9-19(20)21)27-18-11-12-22(32-2)23(14-18)33-3/h5-6,9-12,14-15,17H,4,7-8,13,16H2,1-3H3,(H,27,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.534 g/mol  logS: -5.09014  SlogP: 4.4109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312227  Sterimol/B1: 2.53657  Sterimol/B2: 4.29198  Sterimol/B3: 6.34803
  Sterimol/B4: 6.85856  Sterimol/L: 22.7395 
 
 Surface and Volume Properties
  Accessible surface: 785.144  Positive charged surface: 571.881  Negative charged surface: 208.356  Volume: 444.125
  Hydrophobic surface: 650.236  Hydrophilic surface: 134.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.