MMsINC Database Search


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MMsINC code: MMs02884331

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

o1cccc1C(=O)N\C(=C/c1c2c(n(c1)C)cccc2)\C(=O)NCCO

InChI:

InChI=1/C19H19N3O4/c1-22-12-13(14-5-2-3-6-16(14)22)11-15(18(24)20-8-9-23)21-19(25)17-7-4-10-26-17/h2-7,10-12,23H,8-9H2,1H3,(H,20,24)(H,21,25)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.559 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -3.77579	SlogP: 2.0099	Reactive groups: 0

Topological Properties
Globularity: 0.0369538	Sterimol/B1: 2.53232	Sterimol/B2: 3.55409	Sterimol/B3: 6.50101
Sterimol/B4: 8.10509	Sterimol/L: 14.3887

Surface and Volume Properties
Accessible surface: 613.031	Positive charged surface: 374.071	Negative charged surface: 233.765	Volume: 332.75
Hydrophobic surface: 475.016	Hydrophilic surface: 138.015

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Ions/Tautomers related molecules: no related molecules available.