MMsINC Database Search


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MMsINC code: MMs02846379

Type: Ionized
Formula: C₁₈H₂₀NO₂+

SMILES:

Oc1cc-2c(cc1C[NH+](CC)CC)C(=O)c1c-2cccc1

InChI:

InChI=1/C18H19NO2/c1-3-19(4-2)11-12-9-16-15(10-17(12)20)13-7-5-6-8-14(13)18(16)21/h5-10,20H,3-4,11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3377 kcal/mol

Physical Properties
Molecular Weight: 282.363 g/mol	logS: -4.3781	SlogP: 2.2947	Reactive groups: 0

Topological Properties
Globularity: 0.05852	Sterimol/B1: 3.03871	Sterimol/B2: 3.52436	Sterimol/B3: 3.99507
Sterimol/B4: 5.83558	Sterimol/L: 16.4796

Surface and Volume Properties
Accessible surface: 524.177	Positive charged surface: 336.98	Negative charged surface: 176.612	Volume: 289.125
Hydrophobic surface: 393.11	Hydrophilic surface: 131.067

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02846378
PUBCHEM-ZINC02006250