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PUBCHEM-ZINC02007749

 MMsINC code: MMs02847273
Type: Neutral
Formula: C19H21N3O2
SMILES:   o1c2c(nc1Nc1ccc(OCCN3CCCC3)cc1)cccc2
InChI:   InChI=1/C19H21N3O2/c1-2-6-18-17(5-1)21-19(24-18)20-15-7-9-16(10-8-15)23-14-13-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.396 g/mol  logS: -4.7376  SlogP: 4.046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174703  Sterimol/B1: 3.00561  Sterimol/B2: 3.24668  Sterimol/B3: 3.51438
  Sterimol/B4: 5.79471  Sterimol/L: 19.9123 
 
 Surface and Volume Properties
  Accessible surface: 603.653  Positive charged surface: 421.84  Negative charged surface: 181.813  Volume: 321.375
  Hydrophobic surface: 533.353  Hydrophilic surface: 70.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02847274
PUBCHEM-ZINC02007749