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SIAL-ZINC05223914

 MMsINC code: MMs03926876
Type: Neutral
Formula: C21H26N2O3
SMILES:   OC1(n2c3C4N(CCCC4(C1)CC)CCc3c1c2cccc1)C(OC)=O
InChI:   InChI=1/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -3.73493  SlogP: 3.35947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170422  Sterimol/B1: 3.0681  Sterimol/B2: 3.97576  Sterimol/B3: 4.05143
  Sterimol/B4: 8.20677  Sterimol/L: 12.6354 
 
 Surface and Volume Properties
  Accessible surface: 546.79  Positive charged surface: 402.42  Negative charged surface: 139.316  Volume: 341.25
  Hydrophobic surface: 468.651  Hydrophilic surface: 78.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03926877
SIAL-ZINC05223914