MMsINC Database Search


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MMsINC code: MMs00967798

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

o1nc(nc1CCC(=O)Nc1cc(ccc1)CC)-c1ccc(cc1)C

InChI:

InChI=1/C20H21N3O2/c1-3-15-5-4-6-17(13-15)21-18(24)11-12-19-22-20(23-25-19)16-9-7-14(2)8-10-16/h4-10,13H,3,11-12H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.316 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -6.56017	SlogP: 4.17866	Reactive groups: 0

Topological Properties
Globularity: 0.0412622	Sterimol/B1: 2.11824	Sterimol/B2: 3.06981	Sterimol/B3: 4.96352
Sterimol/B4: 6.15916	Sterimol/L: 21.675

Surface and Volume Properties
Accessible surface: 646.757	Positive charged surface: 400.291	Negative charged surface: 246.466	Volume: 335.5
Hydrophobic surface: 533.446	Hydrophilic surface: 113.311

Pharmacophoric Properties
Hydrogen bond donors: 1	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.