MMsINC Database Search


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MMsINC code: MMs02006940

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

Oc1nc2c(cc1CCNC(=O)CC(C)(C)C)ccc(C)c2C

InChI:

InChI=1/C19H26N2O2/c1-12-6-7-14-10-15(18(23)21-17(14)13(12)2)8-9-20-16(22)11-19(3,4)5/h6-7,10H,8-9,11H2,1-5H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9984 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -4.51951	SlogP: 3.65211	Reactive groups: 0

Topological Properties
Globularity: 0.0501895	Sterimol/B1: 2.84319	Sterimol/B2: 4.27965	Sterimol/B3: 4.41275
Sterimol/B4: 4.99363	Sterimol/L: 19.0204

Surface and Volume Properties
Accessible surface: 603.187	Positive charged surface: 403.285	Negative charged surface: 194.93	Volume: 325.5
Hydrophobic surface: 455.75	Hydrophilic surface: 147.437

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.