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MMsINC code: MMs00946706

Type: Neutral
Formula: C₁₉H₂₈N₂O₂

SMILES:

O(C)c1cc(ccc1)CN1CC(CCC1)C(=O)N1CCCCC1

InChI:

InChI=1/C19H28N2O2/c1-23-18-9-5-7-16(13-18)14-20-10-6-8-17(15-20)19(22)21-11-3-2-4-12-21/h5,7,9,13,17H,2-4,6,8,10-12,14-15H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7856 kcal/mol

Physical Properties
Molecular Weight: 316.445 g/mol	logS: -2.4363	SlogP: 3.1861	Reactive groups: 0

Topological Properties
Globularity: 0.0780323	Sterimol/B1: 2.46176	Sterimol/B2: 3.56317	Sterimol/B3: 4.41396
Sterimol/B4: 6.44965	Sterimol/L: 17.7804

Surface and Volume Properties
Accessible surface: 592.501	Positive charged surface: 464.068	Negative charged surface: 128.433	Volume: 328.5
Hydrophobic surface: 548.575	Hydrophilic surface: 43.926

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00946707
CHEMDIV-ZINC04746152