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MMsINC code: MMs01680753

Type: Tautomer
Formula: C₁₉H₂₂N₄O₃

SMILES:

O=C(Nc1c2c(ccc1)cccc2)CN(CC(=O)NC(=O)NCC=C)C

InChI:

InChI=1/C19H22N4O3/c1-3-11-20-19(26)22-18(25)13-23(2)12-17(24)21-16-10-6-8-14-7-4-5-9-15(14)16/h3-10H,1,11-13H2,2H3,(H,21,24)(H2,20,22,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.673 kcal/mol

Physical Properties
Molecular Weight: 354.41 g/mol	logS: -4.26007	SlogP: 1.7219	Reactive groups: 0

Topological Properties
Globularity: 0.017353	Sterimol/B1: 2.02703	Sterimol/B2: 4.61573	Sterimol/B3: 4.68065
Sterimol/B4: 5.02644	Sterimol/L: 22.8194

Surface and Volume Properties
Accessible surface: 654.905	Positive charged surface: 421.366	Negative charged surface: 222.763	Volume: 345.5
Hydrophobic surface: 465.826	Hydrophilic surface: 189.079

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01680752
ENAMINE-ZINC06589661