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ASINEX-ZINC00921524

 MMsINC code: MMs00221400
Type: Neutral
Formula: C31H38N4O4
SMILES:   O(C)c1cc(ccc1OC)C(N(C(=O)c1nccnc1)c1ccc(cc1)C(CC)C)C(=O)NC1C
CCCC1
InChI:   InChI=1/C31H38N4O4/c1-5-21(2)22-11-14-25(15-12-22)35(31(37)26-20-32-17-18-33-26)29(30(36)34-24-9-7-6-8-10-24)23-13-16-27(38-3)28(19-23)39-4/h11-21,24,29H,5-10H2,1-4H3,(H,34,36)/t21-,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.669 g/mol  logS: -6.41747  SlogP: 5.9398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193019  Sterimol/B1: 4.0087  Sterimol/B2: 4.88045  Sterimol/B3: 7.10485
  Sterimol/B4: 8.80425  Sterimol/L: 18.4196 
 
 Surface and Volume Properties
  Accessible surface: 815.714  Positive charged surface: 634.685  Negative charged surface: 181.029  Volume: 525.5
  Hydrophobic surface: 691.228  Hydrophilic surface: 124.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.