MMsINC Database Search


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MMsINC code: MMs01669765

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O=C(NCC(=O)Nc1c(cccc1C)C)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C21H21N3O2/c1-13-7-6-8-14(2)20(13)24-19(25)12-22-21(26)17-11-15(3)23-18-10-5-4-9-16(17)18/h4-11H,12H2,1-3H3,(H,22,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.433 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -4.75031	SlogP: 3.52856	Reactive groups: 0

Topological Properties
Globularity: 0.0514723	Sterimol/B1: 2.35613	Sterimol/B2: 4.31524	Sterimol/B3: 5.88507
Sterimol/B4: 6.11653	Sterimol/L: 18.3608

Surface and Volume Properties
Accessible surface: 621.262	Positive charged surface: 376.628	Negative charged surface: 240.055	Volume: 341.375
Hydrophobic surface: 538.071	Hydrophilic surface: 83.191

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.