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ASINEX-ZINC00921332

 MMsINC code: MMs00221272
Type: Neutral
Formula: C29H34N4O3
SMILES:   Oc1ccc(cc1)C(N(C(=O)c1nccnc1)c1ccc(cc1)C(CC)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C29H34N4O3/c1-3-20(2)21-9-13-24(14-10-21)33(29(36)26-19-30-17-18-31-26)27(22-11-15-25(34)16-12-22)28(35)32-23-7-5-4-6-8-23/h9-20,23,27,34H,3-8H2,1-2H3,(H,32,35)/t20-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.616 g/mol  logS: -5.95476  SlogP: 5.6282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145489  Sterimol/B1: 3.32185  Sterimol/B2: 6.22016  Sterimol/B3: 6.83937
  Sterimol/B4: 7.00616  Sterimol/L: 18.6339 
 
 Surface and Volume Properties
  Accessible surface: 754.851  Positive charged surface: 551.875  Negative charged surface: 202.976  Volume: 481
  Hydrophobic surface: 602.566  Hydrophilic surface: 152.285
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.