MMsINC Database Search


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MMsINC code: MMs01023430

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O=C1N(c2ccc(cc2)CC)C(=O)N(c2c1cccc2)Cc1cccnc1

InChI:

InChI=1/C22H19N3O2/c1-2-16-9-11-18(12-10-16)25-21(26)19-7-3-4-8-20(19)24(22(25)27)15-17-6-5-13-23-14-17/h3-14H,2,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.45 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -5.04868	SlogP: 4.69737	Reactive groups: 0

Topological Properties
Globularity: 0.0789538	Sterimol/B1: 3.5249	Sterimol/B2: 3.8716	Sterimol/B3: 5.075
Sterimol/B4: 7.09807	Sterimol/L: 15.8115

Surface and Volume Properties
Accessible surface: 606.12	Positive charged surface: 380.46	Negative charged surface: 225.66	Volume: 348.375
Hydrophobic surface: 506.722	Hydrophilic surface: 99.398

Pharmacophoric Properties
Hydrogen bond donors: 0	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.