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NCID-ZINC05554556

 MMsINC code: MMs02475214
Type: Neutral
Formula: C23H24N2O2
SMILES:   O(C)c1c-2c3C4N(CCCC4c4c-2[nH]c2c4cccc2)CCc3cc1OC
InChI:   InChI=1/C23H24N2O2/c1-26-17-12-13-9-11-25-10-5-7-15-19-14-6-3-4-8-16(14)24-21(19)20(23(17)27-2)18(13)22(15)25/h3-4,6,8,12,15,22,24H,5,7,9-11H2,1-2H3/t15-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.457 g/mol  logS: -4.83685  SlogP: 4.73777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568931  Sterimol/B1: 2.79325  Sterimol/B2: 3.37928  Sterimol/B3: 4.3227
  Sterimol/B4: 8.06041  Sterimol/L: 15.3074 
 
 Surface and Volume Properties
  Accessible surface: 581.034  Positive charged surface: 440.561  Negative charged surface: 135.28  Volume: 351.375
  Hydrophobic surface: 553.998  Hydrophilic surface: 27.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs02475215
NCID-ZINC05554556