MMsINC Database Search


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MMsINC code: MMs02664297

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O=C(Nc1cc(ccc1)C(=O)Nc1nccc(c1)C)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8382 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -5.32582	SlogP: 4.20304	Reactive groups: 0

Topological Properties
Globularity: 0.01167	Sterimol/B1: 2.19714	Sterimol/B2: 2.50885	Sterimol/B3: 3.49417
Sterimol/B4: 9.08034	Sterimol/L: 19.6999

Surface and Volume Properties
Accessible surface: 637.471	Positive charged surface: 381.661	Negative charged surface: 255.81	Volume: 340.125
Hydrophobic surface: 544.299	Hydrophilic surface: 93.172

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.