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NANOSIN-ZINC04508804

 MMsINC code: MMs02207655
Type: Neutral
Formula: C23H26N2O2
SMILES:   O=C(N\C(=C\c1ccccc1)\C(=O)NC1CCCCC1)c1ccc(cc1)C
InChI:   InChI=1/C23H26N2O2/c1-17-12-14-19(15-13-17)22(26)25-21(16-18-8-4-2-5-9-18)23(27)24-20-10-6-3-7-11-20/h2,4-5,8-9,12-16,20H,3,6-7,10-11H2,1H3,(H,24,27)(H,25,26)/b21-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.473 g/mol  logS: -5.98791  SlogP: 4.21482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456995  Sterimol/B1: 2.31948  Sterimol/B2: 2.93945  Sterimol/B3: 3.57952
  Sterimol/B4: 10.3662  Sterimol/L: 17.8764 
 
 Surface and Volume Properties
  Accessible surface: 649.215  Positive charged surface: 411.493  Negative charged surface: 237.722  Volume: 370.75
  Hydrophobic surface: 591.762  Hydrophilic surface: 57.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.