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PUBCHEM-ZINC05929793

 MMsINC code: MMs03448691
Type: Neutral
Formula: C19H33N5-2
SMILES:   n1c2cccc1C([N-]CCCN(CCC[N-]C2C)CCN(C)C)C
InChI:   InChI=1/C19H33N5/c1-16-18-8-5-9-19(22-18)17(2)21-11-7-13-24(12-6-10-20-16)15-14-23(3)4/h5,8-9,16-17H,6-7,10-15H2,1-4H3/q-2/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.508 g/mol  logS: -0.96494  SlogP: 3.7994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894744  Sterimol/B1: 2.38726  Sterimol/B2: 3.28254  Sterimol/B3: 4.28603
  Sterimol/B4: 9.17089  Sterimol/L: 16.7652 
 
 Surface and Volume Properties
  Accessible surface: 599.468  Positive charged surface: 474.203  Negative charged surface: 125.265  Volume: 359.375
  Hydrophobic surface: 542.144  Hydrophilic surface: 57.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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


MMs03448692
PUBCHEM-ZINC05929793