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MMsINC code: MMs00719248

Type: Ionized
Formula: C₂₀H₂₈NO+

SMILES:

O(CCCC[NH2+]CCc1ccccc1)c1ccc(cc1C)C

InChI:

InChI=1/C20H27NO/c1-17-10-11-20(18(2)16-17)22-15-7-6-13-21-14-12-19-8-4-3-5-9-19/h3-5,8-11,16,21H,6-7,12-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1408 kcal/mol

Physical Properties
Molecular Weight: 298.45 g/mol	logS: -4.04511	SlogP: 3.26851	Reactive groups: 0

Topological Properties
Globularity: 0.0228323	Sterimol/B1: 3.12954	Sterimol/B2: 3.64093	Sterimol/B3: 3.65279
Sterimol/B4: 5.69573	Sterimol/L: 22.3963

Surface and Volume Properties
Accessible surface: 655.804	Positive charged surface: 462.773	Negative charged surface: 193.032	Volume: 339.75
Hydrophobic surface: 622.934	Hydrophilic surface: 32.87

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:

MMs00719247
CHEMBRIDGE-ZINC02822376