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MMsINC code: MMs00935679

Type: Neutral
Formula: C₁₉H₂₉N₃O₂

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)N1CCN(CC1)C1CCCCC1

InChI:

InChI=1/C19H29N3O2/c1-13-17(15(3)23)14(2)20-18(13)19(24)22-11-9-21(10-12-22)16-7-5-4-6-8-16/h16,20H,4-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5609 kcal/mol

Physical Properties
Molecular Weight: 331.46 g/mol	logS: -2.32516	SlogP: 2.92464	Reactive groups: 0

Topological Properties
Globularity: 0.137319	Sterimol/B1: 2.58959	Sterimol/B2: 3.43503	Sterimol/B3: 5.87596
Sterimol/B4: 6.22414	Sterimol/L: 16.0955

Surface and Volume Properties
Accessible surface: 595.678	Positive charged surface: 428.678	Negative charged surface: 167	Volume: 341.625
Hydrophobic surface: 501.59	Hydrophilic surface: 94.088

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00935680
CHEMDIV-ZINC04477423