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CHEMBRIDGE-ZINC04987437

 MMsINC code: MMs00820359
Type: Neutral
Formula: C19H35N3O2
SMILES:   O(C)c1ccc(OC)cc1CN(CCCN(C)C)CCCN(C)C
InChI:   InChI=1/C19H35N3O2/c1-20(2)11-7-13-22(14-8-12-21(3)4)16-17-15-18(23-5)9-10-19(17)24-6/h9-10,15H,7-8,11-14,16H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.508 g/mol  logS: -1.55641  SlogP: 2.6756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707459  Sterimol/B1: 3.00045  Sterimol/B2: 3.72206  Sterimol/B3: 4.38576
  Sterimol/B4: 10.4685  Sterimol/L: 16.5492 
 
 Surface and Volume Properties
  Accessible surface: 667.198  Positive charged surface: 610.553  Negative charged surface: 56.6452  Volume: 372
  Hydrophobic surface: 642.719  Hydrophilic surface: 24.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00820360
CHEMBRIDGE-ZINC04987437