MMsINC Database Search


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MMsINC code: MMs00966634

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O=C1N(C(Nc2ccc(cc2)C(OC)=O)c2c1cccc2)c1ncc(cc1)C

InChI:

InChI=1/C22H19N3O3/c1-14-7-12-19(23-13-14)25-20(17-5-3-4-6-18(17)21(25)26)24-16-10-8-15(9-11-16)22(27)28-2/h3-13,20,24H,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9286 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -4.43813	SlogP: 4.04322	Reactive groups: 0

Topological Properties
Globularity: 0.0579117	Sterimol/B1: 2.23579	Sterimol/B2: 3.10143	Sterimol/B3: 4.4266
Sterimol/B4: 11.3149	Sterimol/L: 17.2999

Surface and Volume Properties
Accessible surface: 632.408	Positive charged surface: 399.621	Negative charged surface: 232.787	Volume: 356
Hydrophobic surface: 530.005	Hydrophilic surface: 102.403

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.