MMsINC Database Search


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MMsINC code: MMs02857125

Type: Ionized
Formula: C₁₆H₂₀NO₂+

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)CC[NH+](C)C

InChI:

InChI=1/C16H19NO2/c1-17(2)10-11-19-16(18)12-14-8-5-7-13-6-3-4-9-15(13)14/h3-9H,10-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1602 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -3.57946	SlogP: 1.06997	Reactive groups: 1

Topological Properties
Globularity: 0.0541207	Sterimol/B1: 3.43838	Sterimol/B2: 3.46173	Sterimol/B3: 3.53854
Sterimol/B4: 6.51583	Sterimol/L: 15.3805

Surface and Volume Properties
Accessible surface: 528.91	Positive charged surface: 381.447	Negative charged surface: 139.033	Volume: 274.625
Hydrophobic surface: 446.093	Hydrophilic surface: 82.817

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:

MMs02857124
PUBCHEM-ZINC02023088