MMsINC Database Search


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MMsINC code: MMs02296843

Type: Ionized
Formula: C₂₀H₂₃N₂O+

SMILES:

OC1(CC[NH+](CC1)Cc1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C20H22N2O/c23-20(17-6-2-1-3-7-17)10-12-22(13-11-20)15-16-14-21-19-9-5-4-8-18(16)19/h1-9,14,21,23H,10-13,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1168 kcal/mol

Physical Properties
Molecular Weight: 307.417 g/mol	logS: -3.63958	SlogP: 2.8123	Reactive groups: 0

Topological Properties
Globularity: 0.115372	Sterimol/B1: 2.9811	Sterimol/B2: 3.25904	Sterimol/B3: 4.37317
Sterimol/B4: 5.84347	Sterimol/L: 16.3492

Surface and Volume Properties
Accessible surface: 568.094	Positive charged surface: 373.446	Negative charged surface: 190.975	Volume: 320.375
Hydrophobic surface: 479.052	Hydrophilic surface: 89.042

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02296842
NCID-ZINC01659179