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NCID-ZINC01639760

 MMsINC code: MMs02281924
Type: Neutral
Formula: C30H31NO2
SMILES:   O(CCN1CCCC1)c1ccc(cc1)C1=CC(=O)CC(C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C30H31NO2/c32-26-21-28(23-9-3-1-4-10-23)30(25-11-5-2-6-12-25)29(22-26)24-13-15-27(16-14-24)33-20-19-31-17-7-8-18-31/h1-6,9-16,22,28,30H,7-8,17-21H2/t28-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.583 g/mol  logS: -6.45792  SlogP: 6.085  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114657  Sterimol/B1: 2.48919  Sterimol/B2: 4.26335  Sterimol/B3: 6.1525
  Sterimol/B4: 8.37246  Sterimol/L: 19.095 
 
 Surface and Volume Properties
  Accessible surface: 734.036  Positive charged surface: 491.741  Negative charged surface: 242.294  Volume: 452.375
  Hydrophobic surface: 688.215  Hydrophilic surface: 45.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02281925
NCID-ZINC01639760