MMsINC Database Search


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MMsINC code: MMs00996766

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

o1nc(nc1CCC(=O)Nc1cc(C)c(cc1)C)-c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.036 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -6.51887	SlogP: 4.23313	Reactive groups: 0

Topological Properties
Globularity: 0.031496	Sterimol/B1: 2.18703	Sterimol/B2: 3.00468	Sterimol/B3: 4.25075
Sterimol/B4: 6.29614	Sterimol/L: 20.4215

Surface and Volume Properties
Accessible surface: 632.129	Positive charged surface: 385.584	Negative charged surface: 246.545	Volume: 331.5
Hydrophobic surface: 553.577	Hydrophilic surface: 78.552

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.