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MMsINC code: MMs00681670

Type: Ionized
Formula: C₂₃H₃₁N₂O₃+

SMILES:

O(C)c1cc(OC)ccc1C[NH+]1CCC(CC1)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C23H30N2O3/c1-17-4-6-18(7-5-17)15-24-23(26)19-10-12-25(13-11-19)16-20-8-9-21(27-2)14-22(20)28-3/h4-9,14,19H,10-13,15-16H2,1-3H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7087 kcal/mol

Physical Properties
Molecular Weight: 383.512 g/mol	logS: -4.05595	SlogP: 2.65632	Reactive groups: 0

Topological Properties
Globularity: 0.0786183	Sterimol/B1: 2.48412	Sterimol/B2: 4.354	Sterimol/B3: 4.85625
Sterimol/B4: 8.17585	Sterimol/L: 20.5071

Surface and Volume Properties
Accessible surface: 720.82	Positive charged surface: 548.198	Negative charged surface: 172.622	Volume: 400.375
Hydrophobic surface: 648.703	Hydrophilic surface: 72.117

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00681669
CHEMBRIDGE-ZINC01179512