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MMsINC code: MMs00818351

Type: Ionized
Formula: C₂₄H₂₉N₂O₂+

SMILES:

O(CC)c1ccccc1N1CC[NH+](CC1)Cc1c2c(cccc2)c(OC)cc1

InChI:

InChI=1/C24H28N2O2/c1-3-28-24-11-7-6-10-22(24)26-16-14-25(15-17-26)18-19-12-13-23(27-2)21-9-5-4-8-20(19)21/h4-13H,3,14-18H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.197 kcal/mol

Physical Properties
Molecular Weight: 377.508 g/mol	logS: -5.40838	SlogP: 3.4186	Reactive groups: 0

Topological Properties
Globularity: 0.0630865	Sterimol/B1: 2.50899	Sterimol/B2: 3.44986	Sterimol/B3: 3.73412
Sterimol/B4: 9.42403	Sterimol/L: 17.9738

Surface and Volume Properties
Accessible surface: 673.992	Positive charged surface: 489.355	Negative charged surface: 174.598	Volume: 396.625
Hydrophobic surface: 628.804	Hydrophilic surface: 45.188

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:

MMs00818350
CHEMBRIDGE-ZINC04981026