MMsINC Database Search


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MMsINC code: MMs00734457

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(C)c1cc2c([nH]cc2CCNC(=O)Nc2ccccc2C)cc1

InChI:

InChI=1/C19H21N3O2/c1-13-5-3-4-6-17(13)22-19(23)20-10-9-14-12-21-18-8-7-15(24-2)11-16(14)18/h3-8,11-12,21H,9-10H2,1-2H3,(H2,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6299 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -3.75831	SlogP: 3.84909	Reactive groups: 0

Topological Properties
Globularity: 0.0722622	Sterimol/B1: 2.15586	Sterimol/B2: 4.64203	Sterimol/B3: 6.51885
Sterimol/B4: 6.57726	Sterimol/L: 17.4315

Surface and Volume Properties
Accessible surface: 610.014	Positive charged surface: 409.559	Negative charged surface: 196.403	Volume: 322.75
Hydrophobic surface: 498.122	Hydrophilic surface: 111.892

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.