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MMsINC code: MMs02848597

Type: Ionized
Formula: C₁₈H₂₂NO₂+

SMILES:

O(C(=O)CC[NH+](C)C1Cc2c3c(C1)cccc3ccc2)C

InChI:

InChI=1/C18H21NO2/c1-19(10-9-17(20)21-2)16-11-14-7-3-5-13-6-4-8-15(12-16)18(13)14/h3-8,16H,9-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4956 kcal/mol

Physical Properties
Molecular Weight: 284.379 g/mol	logS: -3.64525	SlogP: 1.38474	Reactive groups: 1

Topological Properties
Globularity: 0.0321706	Sterimol/B1: 2.00731	Sterimol/B2: 3.05674	Sterimol/B3: 3.23577
Sterimol/B4: 8.36453	Sterimol/L: 16.8966

Surface and Volume Properties
Accessible surface: 540.855	Positive charged surface: 382.369	Negative charged surface: 149.74	Volume: 299
Hydrophobic surface: 470.414	Hydrophilic surface: 70.441

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:

MMs02848596
PUBCHEM-ZINC02010179