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NCID-ZINC01692239

 MMsINC code: MMs02324023
Type: Neutral
Formula: C25H26N2O
SMILES:   O(CCN(CC)CC)c1ccc(cc1)/C(=C\c1c2c(ccc1)cccc2)/C#N
InChI:   InChI=1/C25H26N2O/c1-3-27(4-2)16-17-28-24-14-12-20(13-15-24)23(19-26)18-22-10-7-9-21-8-5-6-11-25(21)22/h5-15,18H,3-4,16-17H2,1-2H3/b23-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.496 g/mol  logS: -6.49969  SlogP: 5.62458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261847  Sterimol/B1: 2.55153  Sterimol/B2: 3.73508  Sterimol/B3: 4.93136
  Sterimol/B4: 6.36442  Sterimol/L: 20.8769 
 
 Surface and Volume Properties
  Accessible surface: 698.877  Positive charged surface: 422.991  Negative charged surface: 264.689  Volume: 388.5
  Hydrophobic surface: 598.178  Hydrophilic surface: 100.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs02324024
NCID-ZINC01692239