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MMsINC code: MMs00084393

Type: Ionized
Formula: C₂₂H₃₀NO₂+

SMILES:

O(CC)c1ccc(cc1OC)C[NH2+]CC1(CCCC1)c1ccccc1

InChI:

InChI=1/C22H29NO2/c1-3-25-20-12-11-18(15-21(20)24-2)16-23-17-22(13-7-8-14-22)19-9-5-4-6-10-19/h4-6,9-12,15,23H,3,7-8,13-14,16-17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6096 kcal/mol

Physical Properties
Molecular Weight: 340.487 g/mol	logS: -4.69027	SlogP: 3.9357	Reactive groups: 0

Topological Properties
Globularity: 0.0871733	Sterimol/B1: 3.26711	Sterimol/B2: 4.74456	Sterimol/B3: 5.30424
Sterimol/B4: 6.96808	Sterimol/L: 16.8996

Surface and Volume Properties
Accessible surface: 667.392	Positive charged surface: 503.344	Negative charged surface: 164.048	Volume: 368.875
Hydrophobic surface: 622.55	Hydrophilic surface: 44.842

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00084392
ASINEX-ZINC00174638