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MMsINC code: MMs03028713

Type: Ionized
Formula: C₂₀H₂₆NO+

SMILES:

O(CCC[NH+](C)C)C1c2c(CCc3c1cccc3)cccc2

InChI:

InChI=1/C20H25NO/c1-21(2)14-7-15-22-20-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11,20H,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)=75.2193 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -4.19005	SlogP: 2.52124	Reactive groups: 0

Topological Properties
Globularity: 0.174929	Sterimol/B1: 2.74404	Sterimol/B2: 5.55555	Sterimol/B3: 5.575
Sterimol/B4: 7.41768	Sterimol/L: 13.5822

Surface and Volume Properties
Accessible surface: 579.686	Positive charged surface: 425.581	Negative charged surface: 154.106	Volume: 327.125
Hydrophobic surface: 516.374	Hydrophilic surface: 63.312

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:

MMs03028712
PUBCHEM-ZINC03634101