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MMsINC code: MMs02737694

Type: Ionized
Formula: C₂₃H₃₁N₂O₃+

SMILES:

O1c2c(OCC1CN1CC[NH+](CC1)Cc1ccc(OC(C)C)cc1)cccc2

InChI:

InChI=1/C23H30N2O3/c1-18(2)27-20-9-7-19(8-10-20)15-24-11-13-25(14-12-24)16-21-17-26-22-5-3-4-6-23(22)28-21/h3-10,18,21H,11-17H2,1-2H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.613 kcal/mol

Physical Properties
Molecular Weight: 383.512 g/mol	logS: -4.02741	SlogP: 2.2807	Reactive groups: 0

Topological Properties
Globularity: 0.045053	Sterimol/B1: 2.89391	Sterimol/B2: 3.49789	Sterimol/B3: 4.81492
Sterimol/B4: 5.57419	Sterimol/L: 22.2583

Surface and Volume Properties
Accessible surface: 720.073	Positive charged surface: 532.25	Negative charged surface: 187.822	Volume: 398.5
Hydrophobic surface: 637.749	Hydrophilic surface: 82.324

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02737693
PUBCHEM-ZINC00755140