MMsINC Database Search


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MMsINC code: MMs02760000

Type: Ionized
Formula: C₂₀H₂₃N₂O₂+

SMILES:

O(CC)c1cc(ccc1O)C[NH+]1CCc2c([nH]c3c2cccc3)C1

InChI:

InChI=1/C20H22N2O2/c1-2-24-20-11-14(7-8-19(20)23)12-22-10-9-16-15-5-3-4-6-17(15)21-18(16)13-22/h3-8,11,21,23H,2,9-10,12-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5553 kcal/mol

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -3.64217	SlogP: 2.94617	Reactive groups: 0

Topological Properties
Globularity: 0.144876	Sterimol/B1: 2.47196	Sterimol/B2: 3.78419	Sterimol/B3: 5.41072
Sterimol/B4: 7.99945	Sterimol/L: 16.7545

Surface and Volume Properties
Accessible surface: 603.905	Positive charged surface: 421.827	Negative charged surface: 176.61	Volume: 331.625
Hydrophobic surface: 488.11	Hydrophilic surface: 115.795

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02759999
PUBCHEM-ZINC01029161