MMsINC Database Search


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MMsINC code: MMs02090426

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C)c1cc(ccc1)CCNC(=O)Nc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H19N3O2/c1-23-14-6-4-5-13(11-14)9-10-19-18(22)21-17-12-20-16-8-3-2-7-15(16)17/h2-8,11-12,20H,9-10H2,1H3,(H2,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9144 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.59784	SlogP: 3.54067	Reactive groups: 0

Topological Properties
Globularity: 0.036251	Sterimol/B1: 2.36895	Sterimol/B2: 3.0361	Sterimol/B3: 5.02341
Sterimol/B4: 5.42477	Sterimol/L: 20.0164

Surface and Volume Properties
Accessible surface: 589.69	Positive charged surface: 385.415	Negative charged surface: 199.076	Volume: 304.375
Hydrophobic surface: 469.769	Hydrophilic surface: 119.921

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.