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MMsINC code: MMs01541379

Type: Tautomer
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(C(=O)c1nc2n(c1)C=CC=C2)CC(=O)N(Cc1ccccc1)C(C)C

InChI:

InChI=1/C20H21N3O3/c1-15(2)23(12-16-8-4-3-5-9-16)19(24)14-26-20(25)17-13-22-11-7-6-10-18(22)21-17/h3-11,13,15H,12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1314 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -3.63927	SlogP: 3.241	Reactive groups: 0

Topological Properties
Globularity: 0.0452253	Sterimol/B1: 2.16861	Sterimol/B2: 3.80709	Sterimol/B3: 4.95463
Sterimol/B4: 7.35422	Sterimol/L: 18.2715

Surface and Volume Properties
Accessible surface: 625.959	Positive charged surface: 363.932	Negative charged surface: 262.027	Volume: 345.75
Hydrophobic surface: 482.592	Hydrophilic surface: 143.367

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:

MMs01541378
ENAMINE-ZINC04485178