MMsINC Database Search


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MMsINC code: MMs00179677

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(C)c1cccc(C2n3nc(cc3-c3c(N2)c(ccc3)C)C)c1O

InChI:

InChI=1/C19H19N3O2/c1-11-6-4-7-13-15-10-12(2)21-22(15)19(20-17(11)13)14-8-5-9-16(24-3)18(14)23/h4-10,19-20,23H,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.675 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -3.86633	SlogP: 3.94904	Reactive groups: 0

Topological Properties
Globularity: 0.187499	Sterimol/B1: 2.42861	Sterimol/B2: 2.73134	Sterimol/B3: 5.31276
Sterimol/B4: 10.215	Sterimol/L: 13.6906

Surface and Volume Properties
Accessible surface: 551.578	Positive charged surface: 372.565	Negative charged surface: 179.013	Volume: 313.25
Hydrophobic surface: 475.202	Hydrophilic surface: 76.376

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.