MMsINC Database Search


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MMsINC code: MMs00994552

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(C)c1cc(NC(=O)C(=O)NCCc2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C19H19N3O3/c1-25-15-6-4-5-14(11-15)22-19(24)18(23)20-10-9-13-12-21-17-8-3-2-7-16(13)17/h2-8,11-12,21H,9-10H2,1H3,(H,20,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.736 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -3.92919	SlogP: 2.47387	Reactive groups: 0

Topological Properties
Globularity: 0.0400599	Sterimol/B1: 2.49056	Sterimol/B2: 2.77079	Sterimol/B3: 4.23244
Sterimol/B4: 6.19972	Sterimol/L: 19.4387

Surface and Volume Properties
Accessible surface: 624.049	Positive charged surface: 398.004	Negative charged surface: 220.926	Volume: 323.125
Hydrophobic surface: 467.82	Hydrophilic surface: 156.229

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.