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PUBCHEM-ZINC05783034

 MMsINC code: MMs03384152
Type: Neutral
Formula: C25H31NO
SMILES:   O(C(c1ccccc1C)c1ccccc1)C1CC2N(C(C1)CCC2)CC=C
InChI:   InChI=1/C25H31NO/c1-3-16-26-21-13-9-14-22(26)18-23(17-21)27-25(20-11-5-4-6-12-20)24-15-8-7-10-19(24)2/h3-8,10-12,15,21-23,25H,1,9,13-14,16-18H2,2H3/t21-,22+,23+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.529 g/mol  logS: -5.44355  SlogP: 5.76802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166686  Sterimol/B1: 2.29686  Sterimol/B2: 3.73668  Sterimol/B3: 6.08805
  Sterimol/B4: 6.84806  Sterimol/L: 16.1775 
 
 Surface and Volume Properties
  Accessible surface: 618.834  Positive charged surface: 392.186  Negative charged surface: 226.648  Volume: 386.625
  Hydrophobic surface: 562.602  Hydrophilic surface: 56.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03384153
PUBCHEM-ZINC05783034