MMsINC Database Search


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MMsINC code: MMs02854303

Type: Ionized
Formula: C₂₀H₂₆NO+

SMILES:

O(CC[NH+](C)C)C1c2c(CCCc3c1cccc3)cccc2

InChI:

InChI=1/C20H25NO/c1-21(2)14-15-22-20-18-12-5-3-8-16(18)10-7-11-17-9-4-6-13-19(17)20/h3-6,8-9,12-13,20H,7,10-11,14-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8166 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -4.5035	SlogP: 2.52124	Reactive groups: 0

Topological Properties
Globularity: 0.286188	Sterimol/B1: 3.95639	Sterimol/B2: 4.51472	Sterimol/B3: 4.91259
Sterimol/B4: 6.90044	Sterimol/L: 12.493

Surface and Volume Properties
Accessible surface: 547.568	Positive charged surface: 409.884	Negative charged surface: 137.684	Volume: 325.375
Hydrophobic surface: 501.91	Hydrophilic surface: 45.658

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:

MMs02854302
PUBCHEM-ZINC02018691