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MMsINC code: MMs00471607

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.205 kcal/mol

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

Topological Properties
Globularity: 0.209119	Sterimol/B1: 2.73227	Sterimol/B2: 3.43875	Sterimol/B3: 4.48477
Sterimol/B4: 8.96404	Sterimol/L: 13.8242

Surface and Volume Properties
Accessible surface: 547.208	Positive charged surface: 389.302	Negative charged surface: 157.906	Volume: 319.875
Hydrophobic surface: 485.712	Hydrophilic surface: 61.496

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:

MMs00471606
AURORAFEINCHEMIE-ZINC04869628