MMsINC Database Search


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MMsINC code: MMs02888200

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)NC(CCCC(C)C)C)c1C

InChI:

InChI=1/C19H26N2O2/c1-13(2)9-8-10-14(3)20-19(22)17-15(4)23-21-18(17)16-11-6-5-7-12-16/h5-7,11-14H,8-10H2,1-4H3,(H,20,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5796 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -5.803	SlogP: 4.59462	Reactive groups: 0

Topological Properties
Globularity: 0.110977	Sterimol/B1: 2.54247	Sterimol/B2: 4.4231	Sterimol/B3: 4.60606
Sterimol/B4: 8.55479	Sterimol/L: 14.7082

Surface and Volume Properties
Accessible surface: 566.513	Positive charged surface: 344.938	Negative charged surface: 221.575	Volume: 332
Hydrophobic surface: 454.228	Hydrophilic surface: 112.285

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.