MMsINC Database Search


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MMsINC code: MMs01053647

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O1c2c(N(CC(=O)N3CCCC3)C(=O)c3cccnc13)cc(cc2)C

InChI:

InChI=1/C19H19N3O3/c1-13-6-7-16-15(11-13)22(12-17(23)21-9-2-3-10-21)19(24)14-5-4-8-20-18(14)25-16/h4-8,11H,2-3,9-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.258 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -3.53209	SlogP: 2.76492	Reactive groups: 0

Topological Properties
Globularity: 0.093543	Sterimol/B1: 2.47016	Sterimol/B2: 2.55642	Sterimol/B3: 4.29767
Sterimol/B4: 9.1182	Sterimol/L: 15.4406

Surface and Volume Properties
Accessible surface: 578.388	Positive charged surface: 391.461	Negative charged surface: 186.926	Volume: 317
Hydrophobic surface: 503.428	Hydrophilic surface: 74.96

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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Ions/Tautomers related molecules: no related molecules available.