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MMsINC code: MMs00978010

Type: Neutral
Formula: C₁₈H₂₉N₃O₂

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)NCCCN1CCCCCC1

InChI:

InChI=1/C18H29N3O2/c1-13-16(15(3)22)14(2)20-17(13)18(23)19-9-8-12-21-10-6-4-5-7-11-21/h20H,4-12H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4286 kcal/mol

Physical Properties
Molecular Weight: 319.449 g/mol	logS: -1.96886	SlogP: 2.83004	Reactive groups: 0

Topological Properties
Globularity: 0.0293997	Sterimol/B1: 2.02236	Sterimol/B2: 3.26399	Sterimol/B3: 3.36148
Sterimol/B4: 7.18347	Sterimol/L: 19.2617

Surface and Volume Properties
Accessible surface: 620.764	Positive charged surface: 452.615	Negative charged surface: 168.148	Volume: 334.5
Hydrophobic surface: 515.664	Hydrophilic surface: 105.1

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

MMs00978011
CHEMDIV-ZINC05005642