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CHEMDIV-ZINC04872289

 MMsINC code: MMs00958918
Type: Neutral
Formula: C26H37N3O2
SMILES:   O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)NC1CCCCC1C)C1CCC(CC1)C
InChI:   InChI=1/C26H37N3O2/c1-17-11-13-19(14-12-17)25(30)29-24(26(31)28-22-9-5-3-7-18(22)2)15-20-16-27-23-10-6-4-8-21(20)23/h4,6,8,10,16-19,22,24,27H,3,5,7,9,11-15H2,1-2H3,(H,28,31)(H,29,30)/t17-,18-,19+,22-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.601 g/mol  logS: -6.0976  SlogP: 4.71637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146386  Sterimol/B1: 2.84658  Sterimol/B2: 4.71173  Sterimol/B3: 6.46048
  Sterimol/B4: 8.23034  Sterimol/L: 17.0461 
 
 Surface and Volume Properties
  Accessible surface: 715.727  Positive charged surface: 507.819  Negative charged surface: 205.119  Volume: 441.625
  Hydrophobic surface: 601.704  Hydrophilic surface: 114.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.