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NCID-ZINC01690375

 MMsINC code: MMs02322693
Type: Neutral
Formula: C26H29NO2
SMILES:   OC(C(O)C(N1CCCCC1)c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H29NO2/c28-25(24(21-13-5-1-6-14-21)27-19-11-4-12-20-27)26(29,22-15-7-2-8-16-22)23-17-9-3-10-18-23/h1-3,5-10,13-18,24-25,28-29H,4,11-12,19-20H2/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.523 g/mol  logS: -5.1412  SlogP: 4.9176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197081  Sterimol/B1: 2.53796  Sterimol/B2: 3.74612  Sterimol/B3: 4.149
  Sterimol/B4: 9.35134  Sterimol/L: 14.2433 
 
 Surface and Volume Properties
  Accessible surface: 597.036  Positive charged surface: 416.706  Negative charged surface: 180.33  Volume: 392.75
  Hydrophobic surface: 560.548  Hydrophilic surface: 36.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02322694
NCID-ZINC01690375