MMsINC Database Search


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MMsINC code: MMs00053101

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)NCCc2c3c([nH]c2)cccc3)c1C

InChI:

InChI=1/C21H19N3O2/c1-14-19(20(24-26-14)15-7-3-2-4-8-15)21(25)22-12-11-16-13-23-18-10-6-5-9-17(16)18/h2-10,13,23H,11-12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.84 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -5.0052	SlogP: 4.10379	Reactive groups: 0

Topological Properties
Globularity: 0.0302628	Sterimol/B1: 2.08252	Sterimol/B2: 3.35295	Sterimol/B3: 3.39918
Sterimol/B4: 10.3685	Sterimol/L: 15.7292

Surface and Volume Properties
Accessible surface: 613.029	Positive charged surface: 325.808	Negative charged surface: 282.655	Volume: 336.25
Hydrophobic surface: 500.861	Hydrophilic surface: 112.168

Pharmacophoric Properties
Hydrogen bond donors: 2	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.