MMsINC Database Search


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MMsINC code: MMs00962020

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O=C1N(C(Nc2cc(ccc2)C(=O)C)c2c1cccc2)c1nccc(c1)C

InChI:

InChI=1/C22H19N3O2/c1-14-10-11-23-20(12-14)25-21(18-8-3-4-9-19(18)22(25)27)24-17-7-5-6-16(13-17)15(2)26/h3-13,21,24H,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2719 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -4.68212	SlogP: 4.45922	Reactive groups: 0

Topological Properties
Globularity: 0.101553	Sterimol/B1: 2.21097	Sterimol/B2: 3.45351	Sterimol/B3: 4.98676
Sterimol/B4: 11.8827	Sterimol/L: 15.3924

Surface and Volume Properties
Accessible surface: 619.418	Positive charged surface: 360.016	Negative charged surface: 259.402	Volume: 346.875
Hydrophobic surface: 514.363	Hydrophilic surface: 105.055

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.