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MMsINC code: MMs00915663

Type: Ionized
Formula: C₁₈H₂₁N₂O₃-

SMILES:

O=C([O-])c1n(c2c(cccc2)c1CC(=O)N1CCCCCC1)C

InChI:

InChI=1/C18H22N2O3/c1-19-15-9-5-4-8-13(15)14(17(19)18(22)23)12-16(21)20-10-6-2-3-7-11-20/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.969 kcal/mol

Physical Properties
Molecular Weight: 313.377 g/mol	logS: -3.00909	SlogP: 1.84607	Reactive groups: 0

Topological Properties
Globularity: 0.0763823	Sterimol/B1: 3.21613	Sterimol/B2: 3.46028	Sterimol/B3: 3.95239
Sterimol/B4: 7.60618	Sterimol/L: 14.6912

Surface and Volume Properties
Accessible surface: 540.606	Positive charged surface: 366.844	Negative charged surface: 170.285	Volume: 307.25
Hydrophobic surface: 455.802	Hydrophilic surface: 84.804

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00915662
CHEMDIV-ZINC03660282