MMsINC Database Search


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MMsINC code: MMs01041449

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1)C(=O)NC=1NC(=O)CC(N=1)c1ccc(cc1)C

InChI:

InChI=1/C19H19N3O3/c1-12-6-8-13(9-7-12)16-11-17(23)21-19(20-16)22-18(24)14-4-3-5-15(10-14)25-2/h3-10,16H,11H2,1-2H3,(H2,20,21,22,23,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0112 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.56458	SlogP: 2.44612	Reactive groups: 0

Topological Properties
Globularity: 0.0334528	Sterimol/B1: 2.21774	Sterimol/B2: 2.85462	Sterimol/B3: 3.93575
Sterimol/B4: 9.98928	Sterimol/L: 16.5063

Surface and Volume Properties
Accessible surface: 603.783	Positive charged surface: 383.132	Negative charged surface: 220.65	Volume: 322.75
Hydrophobic surface: 471.424	Hydrophilic surface: 132.359

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.