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PUBCHEM-ZINC02020067

 MMsINC code: MMs02855591
Type: Neutral
Formula: C22H30N2O
SMILES:   OC(CCCN1C(CCCC1C)C)(c1ccccc1)c1ncccc1
InChI:   InChI=1/C22H30N2O/c1-18-10-8-11-19(2)24(18)17-9-15-22(25,20-12-4-3-5-13-20)21-14-6-7-16-23-21/h3-7,12-14,16,18-19,25H,8-11,15,17H2,1-2H3/t18-,19+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.495 g/mol  logS: -3.52858  SlogP: 4.6721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147113  Sterimol/B1: 2.28516  Sterimol/B2: 5.0451  Sterimol/B3: 5.8533
  Sterimol/B4: 6.13733  Sterimol/L: 15.6531 
 
 Surface and Volume Properties
  Accessible surface: 598.294  Positive charged surface: 420.689  Negative charged surface: 177.605  Volume: 361.875
  Hydrophobic surface: 536.669  Hydrophilic surface: 61.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02855592
PUBCHEM-ZINC02020067