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PUBCHEM-ZINC01854267

 MMsINC code: MMs02827498
Type: Neutral
Formula: C18H22N4O2
SMILES:   O1c2cc(ccc2OC1)CN1CCC(N(C)c2ncccn2)CC1
InChI:   InChI=1/C18H22N4O2/c1-21(18-19-7-2-8-20-18)15-5-9-22(10-6-15)12-14-3-4-16-17(11-14)24-13-23-16/h2-4,7-8,11,15H,5-6,9-10,12-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.4 g/mol  logS: -2.99016  SlogP: 2.5725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886543  Sterimol/B1: 2.04758  Sterimol/B2: 3.69147  Sterimol/B3: 4.8643
  Sterimol/B4: 6.25353  Sterimol/L: 18.4627 
 
 Surface and Volume Properties
  Accessible surface: 584.66  Positive charged surface: 469.74  Negative charged surface: 114.919  Volume: 317.5
  Hydrophobic surface: 505.355  Hydrophilic surface: 79.305
 
 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


MMs02827499
PUBCHEM-ZINC01854267