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PUBCHEM-ZINC03634700

 MMsINC code: MMs03029042
Type: Neutral
Formula: C22H31NO
SMILES:   OC(C(CN(CCC)CCC)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H31NO/c1-4-16-23(17-5-2)18-19(3)22(24,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,19,24H,4-5,16-18H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.496 g/mol  logS: -4.28319  SlogP: 4.9921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346867  Sterimol/B1: 2.47302  Sterimol/B2: 3.40761  Sterimol/B3: 7.09164
  Sterimol/B4: 8.03818  Sterimol/L: 14.3424 
 
 Surface and Volume Properties
  Accessible surface: 617.567  Positive charged surface: 402.832  Negative charged surface: 214.735  Volume: 363.125
  Hydrophobic surface: 535.026  Hydrophilic surface: 82.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03029043
PUBCHEM-ZINC03634700