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MMsINC code: MMs00471603

Type: Ionized
Formula: C₂₀H₂₃N₂O+

SMILES:

O=C(C(C1C2CC[NH+](C1)CC2)c1ncccc1)c1ccccc1

InChI:

InChI=1/C20H22N2O/c23-20(16-6-2-1-3-7-16)19(18-8-4-5-11-21-18)17-14-22-12-9-15(17)10-13-22/h1-8,11,15,17,19H,9-10,12-14H2/p+1/t17-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0037 kcal/mol

Physical Properties
Molecular Weight: 307.417 g/mol	logS: -3.01588	SlogP: 1.9728	Reactive groups: 0

Topological Properties
Globularity: 0.192975	Sterimol/B1: 2.59589	Sterimol/B2: 3.22273	Sterimol/B3: 4.40745
Sterimol/B4: 8.26155	Sterimol/L: 14.1945

Surface and Volume Properties
Accessible surface: 553.675	Positive charged surface: 393.809	Negative charged surface: 159.866	Volume: 321.375
Hydrophobic surface: 494.89	Hydrophilic surface: 58.785

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

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:

MMs00471602
AURORAFEINCHEMIE-ZINC04869626