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MMsINC code: MMs01742530

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

OC(CN1CCN(CC1)c1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H23N3O/c24-20(18-14-21-19-9-5-4-8-17(18)19)15-22-10-12-23(13-11-22)16-6-2-1-3-7-16/h1-9,14,20-21,24H,10-13,15H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.771 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -3.21428	SlogP: 3.119	Reactive groups: 0

Topological Properties
Globularity: 0.039736	Sterimol/B1: 3.32177	Sterimol/B2: 3.88126	Sterimol/B3: 4.3888
Sterimol/B4: 4.91957	Sterimol/L: 18.6536

Surface and Volume Properties
Accessible surface: 587.844	Positive charged surface: 376.222	Negative charged surface: 207.438	Volume: 327.875
Hydrophobic surface: 491.066	Hydrophilic surface: 96.778

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01742531
IBS-ZINC00506692