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NCID-ZINC01729644

 MMsINC code: MMs02352778
Type: Neutral
Formula: C21H28N2O
SMILES:   OC(C1NCCCC1)c1cc(nc2c1cccc2)C1CCCCC1
InChI:   InChI=1/C21H28N2O/c24-21(19-12-6-7-13-22-19)17-14-20(15-8-2-1-3-9-15)23-18-11-5-4-10-16(17)18/h4-5,10-11,14-15,19,21-22,24H,1-3,6-9,12-13H2/t19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -4.42608  SlogP: 4.5535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142102  Sterimol/B1: 3.17883  Sterimol/B2: 3.60495  Sterimol/B3: 4.20681
  Sterimol/B4: 9.34061  Sterimol/L: 14.0087 
 
 Surface and Volume Properties
  Accessible surface: 583.52  Positive charged surface: 421.928  Negative charged surface: 157.439  Volume: 337.5
  Hydrophobic surface: 533.338  Hydrophilic surface: 50.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02352779
NCID-ZINC01729644