MMsINC Database Search


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MMsINC code: MMs02637913

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O=C(Nc1ccc(cc1)C)c1ccc(nc1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C21H19N3O2/c1-14-3-8-17(9-4-14)23-20(25)16-7-12-19(22-13-16)21(26)24-18-10-5-15(2)6-11-18/h3-13H,1-2H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.444 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -5.16748	SlogP: 4.20304	Reactive groups: 0

Topological Properties
Globularity: 0.00737039	Sterimol/B1: 2.38146	Sterimol/B2: 2.98901	Sterimol/B3: 3.55116
Sterimol/B4: 4.7836	Sterimol/L: 22.2538

Surface and Volume Properties
Accessible surface: 646.662	Positive charged surface: 385.471	Negative charged surface: 261.191	Volume: 339.125
Hydrophobic surface: 551.202	Hydrophilic surface: 95.46

Pharmacophoric Properties
Hydrogen bond donors: 2	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.