MMsINC Database Search


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MMsINC code: MMs00075077

Type: Ionized
Formula: C₁₉H₂₁N₂O₂+

SMILES:

O1CC[NH+](CC1)Cc1c(nc2c(ccc3c2cccc3)c1O)C

InChI:

InChI=1/C19H20N2O2/c1-13-17(12-21-8-10-23-11-9-21)19(22)16-7-6-14-4-2-3-5-15(14)18(16)20-13/h2-7H,8-12H2,1H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6738 kcal/mol

Physical Properties
Molecular Weight: 309.389 g/mol	logS: -3.94128	SlogP: 2.08352	Reactive groups: 0

Topological Properties
Globularity: 0.078654	Sterimol/B1: 2.25752	Sterimol/B2: 2.90708	Sterimol/B3: 4.5899
Sterimol/B4: 7.32759	Sterimol/L: 16.6129

Surface and Volume Properties
Accessible surface: 541.001	Positive charged surface: 376.811	Negative charged surface: 149.484	Volume: 308.625
Hydrophobic surface: 470.741	Hydrophilic surface: 70.26

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00075076
ASINEX-ZINC00101705