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NCID-ZINC01595271

 MMsINC code: MMs02249599
Type: Neutral
Formula: C22H31NO
SMILES:   OC(C(N(CCCC)CCCC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H31NO/c1-3-5-17-23(18-6-4-2)21(19-13-9-7-10-14-19)22(24)20-15-11-8-12-16-20/h7-16,21-22,24H,3-6,17-18H2,1-2H3/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.496 g/mol  logS: -4.91009  SlogP: 5.5545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149538  Sterimol/B1: 3.21369  Sterimol/B2: 3.73408  Sterimol/B3: 4.34756
  Sterimol/B4: 9.21513  Sterimol/L: 15.0329 
 
 Surface and Volume Properties
  Accessible surface: 604.987  Positive charged surface: 426.314  Negative charged surface: 178.674  Volume: 361.375
  Hydrophobic surface: 535.135  Hydrophilic surface: 69.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02249600
NCID-ZINC01595271