MMsINC Database Search


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MMsINC code: MMs02661408

Type: Neutral
Formula: C₁₉H₃₁NO₂

SMILES:

Oc1c(cc(cc1C(C)(C)C)C(=O)N(CC)CC)C(C)(C)C

InChI:

InChI=1/C19H31NO2/c1-9-20(10-2)17(22)13-11-14(18(3,4)5)16(21)15(12-13)19(6,7)8/h11-12,21H,9-10H2,1-8H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.398 kcal/mol

Physical Properties
Molecular Weight: 305.462 g/mol	logS: -5.12975	SlogP: 4.4692	Reactive groups: 0

Topological Properties
Globularity: 0.12531	Sterimol/B1: 3.25288	Sterimol/B2: 3.33777	Sterimol/B3: 4.02461
Sterimol/B4: 8.36191	Sterimol/L: 13.4388

Surface and Volume Properties
Accessible surface: 554.257	Positive charged surface: 382.81	Negative charged surface: 171.447	Volume: 332
Hydrophobic surface: 381.765	Hydrophilic surface: 172.492

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.