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MMsINC code: MMs00407447

Type: Ionized
Formula: C₂₂H₂₅N₂O₂+

SMILES:

O(CCc1ccccc1)c1ccc(cc1OC)C[NH2+]Cc1ccncc1

InChI:

InChI=1/C22H24N2O2/c1-25-22-15-20(17-24-16-19-9-12-23-13-10-19)7-8-21(22)26-14-11-18-5-3-2-4-6-18/h2-10,12-13,15,24H,11,14,16-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2306 kcal/mol

Physical Properties
Molecular Weight: 349.454 g/mol	logS: -3.54088	SlogP: 3.50807	Reactive groups: 0

Topological Properties
Globularity: 0.0615176	Sterimol/B1: 2.26463	Sterimol/B2: 3.20568	Sterimol/B3: 5.01917
Sterimol/B4: 9.61511	Sterimol/L: 19.7542

Surface and Volume Properties
Accessible surface: 691.473	Positive charged surface: 507.118	Negative charged surface: 184.355	Volume: 367.625
Hydrophobic surface: 634.173	Hydrophilic surface: 57.3

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00407446
ASINEX-ZINC04942977