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NCID-ZINC04416116

MMsINC code: MMs02386009

Type: Neutral
Formula: C26H32N2O2
SMILES:   OC(CN1C2C(CCCC2)CCC1)C1c2c(N(c3c1cccc3)C(=O)C)cccc2
InChI:   InChI=1/C26H32N2O2/c1-18(29)28-23-14-6-3-11-20(23)26(21-12-4-7-15-24(21)28)25(30)17-27-16-8-10-19-9-2-5-13-22(19)27/h3-4,6-7,11-12,14-15,19,22,25-26,30H,2,5,8-10,13,16-17H2,1H3/t19-,22+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=210.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.554 g/mol  logS: -4.93762  SlogP: 4.832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161196  Sterimol/B1: 3.55344  Sterimol/B2: 4.04472  Sterimol/B3: 5.48208
  Sterimol/B4: 8.66993  Sterimol/L: 15.7609 
 
 Surface and Volume Properties
  Accessible surface: 645.938  Positive charged surface: 434.642  Negative charged surface: 211.295  Volume: 402.75
  Hydrophobic surface: 600.31  Hydrophilic surface: 45.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs02386010
NCID-ZINC04416116