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KEYORGANICS-ZINC01394084

 MMsINC code: MMs02101872
Type: Neutral
Formula: C22H26N2O
SMILES:   O=C1N(C(C1CN1CCCCC1)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C22H26N2O/c1-17-10-12-19(13-11-17)24-21(18-8-4-2-5-9-18)20(22(24)25)16-23-14-6-3-7-15-23/h2,4-5,8-13,20-21H,3,6-7,14-16H2,1H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.463 g/mol  logS: -4.28016  SlogP: 4.28052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794795  Sterimol/B1: 3.16255  Sterimol/B2: 3.68024  Sterimol/B3: 4.40235
  Sterimol/B4: 8.38646  Sterimol/L: 16.571 
 
 Surface and Volume Properties
  Accessible surface: 610.756  Positive charged surface: 385.555  Negative charged surface: 193.165  Volume: 350.375
  Hydrophobic surface: 585.505  Hydrophilic surface: 25.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02101873
KEYORGANICS-ZINC01394084