MMsINC Database Search


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MMsINC code: MMs01859186

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

o1nc(nc1-c1ccccc1C(=O)NC)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H21N3O2/c1-20(2,3)14-11-9-13(10-12-14)17-22-19(25-23-17)16-8-6-5-7-15(16)18(24)21-4/h5-12H,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.478 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -8.20328	SlogP: 4.0607	Reactive groups: 0

Topological Properties
Globularity: 0.0430878	Sterimol/B1: 3.0333	Sterimol/B2: 3.89377	Sterimol/B3: 4.28242
Sterimol/B4: 7.08555	Sterimol/L: 17.2658

Surface and Volume Properties
Accessible surface: 608.143	Positive charged surface: 387.847	Negative charged surface: 220.296	Volume: 333.5
Hydrophobic surface: 482.223	Hydrophilic surface: 125.92

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.