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MMsINC code: MMs01541485

Type: Tautomer
Formula: C₁₉H₂₁N₃O₃

SMILES:

O(C(=O)c1nc2n(c1)C=CC=C2)CC(=O)c1cc(n(CCC)c1C)C

InChI:

InChI=1/C19H21N3O3/c1-4-8-22-13(2)10-15(14(22)3)17(23)12-25-19(24)16-11-21-9-6-5-7-18(21)20-16/h5-7,9-11H,4,8,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7911 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -2.74261	SlogP: 3.51504	Reactive groups: 0

Topological Properties
Globularity: 0.0136483	Sterimol/B1: 2.47776	Sterimol/B2: 3.03189	Sterimol/B3: 3.45003
Sterimol/B4: 6.18932	Sterimol/L: 20.7736

Surface and Volume Properties
Accessible surface: 633.716	Positive charged surface: 379.951	Negative charged surface: 253.765	Volume: 334.25
Hydrophobic surface: 491.897	Hydrophilic surface: 141.819

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs01541484
ENAMINE-ZINC04485247