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MMsINC code: MMs00531981

Type: Ionized
Formula: C₁₅H₂₁N₂O₂+

SMILES:

O(C(=O)c1n(c2c(c1)cccc2)CC[NH+](C)C)CC

InChI:

InChI=1/C15H20N2O2/c1-4-19-15(18)14-11-12-7-5-6-8-13(12)17(14)10-9-16(2)3/h5-8,11H,4,9-10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8519 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -2.30415	SlogP: 1.2289	Reactive groups: 0

Topological Properties
Globularity: 0.076285	Sterimol/B1: 3.16456	Sterimol/B2: 3.44636	Sterimol/B3: 3.75092
Sterimol/B4: 7.00838	Sterimol/L: 13.7556

Surface and Volume Properties
Accessible surface: 496.49	Positive charged surface: 348.42	Negative charged surface: 141.543	Volume: 274.5
Hydrophobic surface: 392.321	Hydrophilic surface: 104.169

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

MMs00531980
CHEMBLOCK-ZINC02486933