MMsINC Database Search


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MMsINC code: MMs00292149

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O=C1N(CC(=O)N2CCN(CC2)C)C(=O)c2c3c1cccc3ccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8328 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -3.92592	SlogP: 1.2098	Reactive groups: 0

Topological Properties
Globularity: 0.05514	Sterimol/B1: 3.50482	Sterimol/B2: 3.75176	Sterimol/B3: 4.43341
Sterimol/B4: 5.50079	Sterimol/L: 17.0566

Surface and Volume Properties
Accessible surface: 562.293	Positive charged surface: 384.538	Negative charged surface: 167.465	Volume: 316.125
Hydrophobic surface: 471.887	Hydrophilic surface: 90.406

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00292150
ASINEX-ZINC03893602