MMsINC Database Search


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MMsINC code: MMs02006928

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

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

InChI:

InChI=1/C19H26N2O2/c1-5-14(6-2)18(22)20-10-9-16-11-15-8-7-12(3)13(4)17(15)21-19(16)23/h7-8,11,14H,5-6,9-10H2,1-4H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6712 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -4.20606	SlogP: 3.65211	Reactive groups: 0

Topological Properties
Globularity: 0.0362587	Sterimol/B1: 2.67586	Sterimol/B2: 3.52367	Sterimol/B3: 4.25928
Sterimol/B4: 5.47573	Sterimol/L: 18.8686

Surface and Volume Properties
Accessible surface: 603.86	Positive charged surface: 395.655	Negative charged surface: 203.024	Volume: 328.5
Hydrophobic surface: 461.059	Hydrophilic surface: 142.801

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.