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PUBCHEM-ZINC03735457

 MMsINC code: MMs03063539
Type: Neutral
Formula: C25H24N2O2
SMILES:   O(c1cc(ccc1)C1NCCc2c1[nH]c1c2cc(OCC)cc1)c1ccccc1
InChI:   InChI=1/C25H24N2O2/c1-2-28-19-11-12-23-22(16-19)21-13-14-26-24(25(21)27-23)17-7-6-10-20(15-17)29-18-8-4-3-5-9-18/h3-12,15-16,24,26-27H,2,13-14H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.479 g/mol  logS: -5.68027  SlogP: 5.68947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366096  Sterimol/B1: 3.34776  Sterimol/B2: 3.85852  Sterimol/B3: 3.9851
  Sterimol/B4: 8.73429  Sterimol/L: 20.4869 
 
 Surface and Volume Properties
  Accessible surface: 689.755  Positive charged surface: 454.395  Negative charged surface: 230.469  Volume: 385.25
  Hydrophobic surface: 622.195  Hydrophilic surface: 67.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03063540
PUBCHEM-ZINC03735457