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MMsINC code: MMs03781844

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(NCCNCC)c1c2nc3c(cc2ccc1)cccc3

InChI:

InChI=1/C18H19N3O/c1-2-19-10-11-20-18(22)15-8-5-7-14-12-13-6-3-4-9-16(13)21-17(14)15/h3-9,12,19H,2,10-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2109 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.06038	SlogP: 2.7273	Reactive groups: 0

Topological Properties
Globularity: 0.00764857	Sterimol/B1: 2.38197	Sterimol/B2: 2.40769	Sterimol/B3: 4.26462
Sterimol/B4: 7.00053	Sterimol/L: 18.9275

Surface and Volume Properties
Accessible surface: 575.17	Positive charged surface: 371.969	Negative charged surface: 191.254	Volume: 299
Hydrophobic surface: 471.898	Hydrophilic surface: 103.272

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03781845
PUBCHEM-ZINC06523791