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ENAMINE-ZINC03467637

 MMsINC code: MMs01460184
Type: Neutral
Formula: C26H28N2O3
SMILES:   O(C(=O)c1c2c(nc(-c3ccccc3)c1C)cccc2)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C26H28N2O3/c1-17-10-6-8-14-21(17)27-23(29)16-31-26(30)24-18(2)25(19-11-4-3-5-12-19)28-22-15-9-7-13-20(22)24/h3-5,7,9,11-13,15,17,21H,6,8,10,14,16H2,1-2H3,(H,27,29)/t17-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -6.75628  SlogP: 5.06192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378676  Sterimol/B1: 3.27466  Sterimol/B2: 4.10905  Sterimol/B3: 4.61919
  Sterimol/B4: 8.77581  Sterimol/L: 19.3718 
 
 Surface and Volume Properties
  Accessible surface: 720.316  Positive charged surface: 442.736  Negative charged surface: 270.548  Volume: 415
  Hydrophobic surface: 624.039  Hydrophilic surface: 96.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.