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IBS-ZINC02160404

 MMsINC code: MMs01797532
Type: Neutral
Formula: C26H29NO3
SMILES:   O1c2c(C3=C(CCCC3)C1=O)cc1c(OCN(C1)c1ccc(cc1)CCCC)c2C
InChI:   InChI=1/C26H29NO3/c1-3-4-7-18-10-12-20(13-11-18)27-15-19-14-23-21-8-5-6-9-22(21)26(28)30-25(23)17(2)24(19)29-16-27/h10-14H,3-9,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.522 g/mol  logS: -7.82683  SlogP: 6.20709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274066  Sterimol/B1: 2.2375  Sterimol/B2: 4.60245  Sterimol/B3: 5.01799
  Sterimol/B4: 6.83858  Sterimol/L: 21.2133 
 
 Surface and Volume Properties
  Accessible surface: 703.559  Positive charged surface: 497.079  Negative charged surface: 206.48  Volume: 403.125
  Hydrophobic surface: 604.719  Hydrophilic surface: 98.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.