MMsINC Database Search


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MMsINC code: MMs01948737

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O=C1N(Cc2c1c(ccc2)C(=O)NCc1ccccc1)Cc1ccncc1

InChI:

InChI=1/C22H19N3O2/c26-21(24-13-16-5-2-1-3-6-16)19-8-4-7-18-15-25(22(27)20(18)19)14-17-9-11-23-12-10-17/h1-12H,13-15H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2528 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -3.97121	SlogP: 3.9668	Reactive groups: 0

Topological Properties
Globularity: 0.0606317	Sterimol/B1: 3.37009	Sterimol/B2: 4.26378	Sterimol/B3: 4.96177
Sterimol/B4: 6.16725	Sterimol/L: 18.7129

Surface and Volume Properties
Accessible surface: 635.592	Positive charged surface: 418.272	Negative charged surface: 217.32	Volume: 349.25
Hydrophobic surface: 544.284	Hydrophilic surface: 91.308

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.