MMsINC Database Search


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MMsINC code: MMs03500426

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(C)c1ccc(OC)cc1CNc1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C19H21N3O2/c1-22-17(14-7-5-4-6-8-14)13-21-19(22)20-12-15-11-16(23-2)9-10-18(15)24-3/h4-11,13H,12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5455 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.54515	SlogP: 4.342	Reactive groups: 0

Topological Properties
Globularity: 0.0770405	Sterimol/B1: 2.40435	Sterimol/B2: 4.7067	Sterimol/B3: 5.57982
Sterimol/B4: 5.80339	Sterimol/L: 18.5351

Surface and Volume Properties
Accessible surface: 605.84	Positive charged surface: 453.104	Negative charged surface: 152.735	Volume: 324.125
Hydrophobic surface: 556.375	Hydrophilic surface: 49.465

Pharmacophoric Properties
Hydrogen bond donors: 1	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.