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IBS-ZINC02113997

 MMsINC code: MMs01788276
Type: Neutral
Formula: C26H27N3O2
SMILES:   O1CCCC1CNC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C26H27N3O2/c1-16(2)17-9-11-18(12-10-17)24-25-21(20-7-3-4-8-22(20)28-25)14-23(29-24)26(30)27-15-19-6-5-13-31-19/h3-4,7-12,14,16,19,28H,5-6,13,15H2,1-2H3,(H,27,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -7.15693  SlogP: 5.4153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352877  Sterimol/B1: 2.03577  Sterimol/B2: 2.51033  Sterimol/B3: 4.70591
  Sterimol/B4: 13.726  Sterimol/L: 17.0217 
 
 Surface and Volume Properties
  Accessible surface: 739.845  Positive charged surface: 473.022  Negative charged surface: 251.374  Volume: 413.5
  Hydrophobic surface: 618.353  Hydrophilic surface: 121.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.