MMsINC Database Search


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MMsINC code: MMs00266977

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

OC=1c2c(N(CCCC)C(=O)C=1C(=O)Nc1ncccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0022 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -3.88662	SlogP: 3.1361	Reactive groups: 0

Topological Properties
Globularity: 0.0415826	Sterimol/B1: 2.11847	Sterimol/B2: 2.15188	Sterimol/B3: 3.97251
Sterimol/B4: 9.59445	Sterimol/L: 16.9207

Surface and Volume Properties
Accessible surface: 600.459	Positive charged surface: 378.408	Negative charged surface: 222.051	Volume: 318.75
Hydrophobic surface: 454.761	Hydrophilic surface: 145.698

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.