MMsINC Database Search


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MMsINC code: MMs03153887

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(C)c1cc(ccc1OC)CNc1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C19H21N3O2/c1-22-16(15-7-5-4-6-8-15)13-21-19(22)20-12-14-9-10-17(23-2)18(11-14)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)=85.6518 kcal/mol

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

Topological Properties
Globularity: 0.0699077	Sterimol/B1: 2.36227	Sterimol/B2: 3.37321	Sterimol/B3: 5.29644
Sterimol/B4: 5.8864	Sterimol/L: 19.1865

Surface and Volume Properties
Accessible surface: 608.335	Positive charged surface: 454.967	Negative charged surface: 153.368	Volume: 323.5
Hydrophobic surface: 550.813	Hydrophilic surface: 57.522

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.