MMsINC Database Search


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MMsINC code: MMs02652160

Type: Neutral
Formula: C₁₉H₂₉NO₂

SMILES:

O(C)c1ccc(cc1C)CCCC(=O)NC1CCCCC1C

InChI:

InChI=1/C19H29NO2/c1-14-7-4-5-9-17(14)20-19(21)10-6-8-16-11-12-18(22-3)15(2)13-16/h11-14,17H,4-10H2,1-3H3,(H,20,21)/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3511 kcal/mol

Physical Properties
Molecular Weight: 303.446 g/mol	logS: -3.87338	SlogP: 4.02119	Reactive groups: 0

Topological Properties
Globularity: 0.0452206	Sterimol/B1: 2.23071	Sterimol/B2: 3.06028	Sterimol/B3: 4.1869
Sterimol/B4: 6.8518	Sterimol/L: 18.3427

Surface and Volume Properties
Accessible surface: 609.318	Positive charged surface: 462.213	Negative charged surface: 147.106	Volume: 327.375
Hydrophobic surface: 559.829	Hydrophilic surface: 49.489

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

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.