MMsINC Database Search


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MMsINC code: MMs02296842

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

OC1(CCN(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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5725 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -3.66397	SlogP: 4.2294	Reactive groups: 0

Topological Properties
Globularity: 0.121757	Sterimol/B1: 2.74009	Sterimol/B2: 3.12026	Sterimol/B3: 5.2299
Sterimol/B4: 6.00544	Sterimol/L: 15.5324

Surface and Volume Properties
Accessible surface: 556.925	Positive charged surface: 352.418	Negative charged surface: 200.59	Volume: 313.5
Hydrophobic surface: 481.367	Hydrophilic surface: 75.558

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02296843
NCID-ZINC01659179