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NCID-ZINC04783040

 MMsINC code: MMs02405506
Type: Neutral
Formula: C25H29NO
SMILES:   OC(CN1C2C(CCCC2)CCC1)c1c2c(c3c(c1)cccc3)cccc2
InChI:   InChI=1/C25H29NO/c27-25(17-26-15-7-10-18-8-2-6-14-24(18)26)23-16-19-9-1-3-11-20(19)21-12-4-5-13-22(21)23/h1,3-5,9,11-13,16,18,24-25,27H,2,6-8,10,14-15,17H2/t18-,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.513 g/mol  logS: -6.70763  SlogP: 5.7765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749095  Sterimol/B1: 2.75317  Sterimol/B2: 3.0046  Sterimol/B3: 4.79404
  Sterimol/B4: 7.84653  Sterimol/L: 16.7928 
 
 Surface and Volume Properties
  Accessible surface: 613.798  Positive charged surface: 396.48  Negative charged surface: 195.989  Volume: 374.125
  Hydrophobic surface: 586.457  Hydrophilic surface: 27.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs02405507
NCID-ZINC04783040