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NCID-ZINC05664626

 MMsINC code: MMs02485282
Type: Neutral
Formula: C25H25NO2
SMILES:   O(C(=O)C)C1c2c(CCC1N1CCc3c(C1)cccc3)ccc1c2cccc1
InChI:   InChI=1/C25H25NO2/c1-17(27)28-25-23(26-15-14-18-6-2-3-8-21(18)16-26)13-12-20-11-10-19-7-4-5-9-22(19)24(20)25/h2-11,23,25H,12-16H2,1H3/t23-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.48 g/mol  logS: -5.88715  SlogP: 5.17894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125747  Sterimol/B1: 2.25979  Sterimol/B2: 2.2999  Sterimol/B3: 6.53141
  Sterimol/B4: 8.09356  Sterimol/L: 17.184 
 
 Surface and Volume Properties
  Accessible surface: 624.086  Positive charged surface: 383.045  Negative charged surface: 233.021  Volume: 371.25
  Hydrophobic surface: 601.037  Hydrophilic surface: 23.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02485283
NCID-ZINC05664626