MMsINC Database Search


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MMsINC code: MMs03095574

Type: Ionized
Formula: C₁₉H₂₂NO+

SMILES:

O(CC[NH+](C)C)C1c2c(C=Cc3c1cccc3)cccc2

InChI:

InChI=1/C19H21NO/c1-20(2)13-14-21-19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)19/h3-12,19H,13-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0574 kcal/mol

Physical Properties
Molecular Weight: 280.391 g/mol	logS: -3.74426	SlogP: 2.5164	Reactive groups: 0

Topological Properties
Globularity: 0.323727	Sterimol/B1: 3.23555	Sterimol/B2: 4.62627	Sterimol/B3: 5.24125
Sterimol/B4: 6.72702	Sterimol/L: 12.562

Surface and Volume Properties
Accessible surface: 543.737	Positive charged surface: 396.653	Negative charged surface: 147.084	Volume: 305.25
Hydrophobic surface: 496.605	Hydrophilic surface: 47.132

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:

MMs03095573
PUBCHEM-ZINC04167830