MMsINC Database Search


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MMsINC code: MMs00633825

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O1c2cc(ccc2OC1)CNc1nc2CC(CC(=O)c2cn1)(C)C

InChI:

InChI=1/C18H19N3O3/c1-18(2)6-13-12(14(22)7-18)9-20-17(21-13)19-8-11-3-4-15-16(5-11)24-10-23-15/h3-5,9H,6-8,10H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2398 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -4.16477	SlogP: 3.23887	Reactive groups: 0

Topological Properties
Globularity: 0.0552995	Sterimol/B1: 2.52098	Sterimol/B2: 3.28426	Sterimol/B3: 4.08505
Sterimol/B4: 6.2428	Sterimol/L: 17.8447

Surface and Volume Properties
Accessible surface: 572.063	Positive charged surface: 397.888	Negative charged surface: 174.175	Volume: 306.375
Hydrophobic surface: 392.171	Hydrophilic surface: 179.892

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.