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MMsINC code: MMs01439480

Type: Ionized
Formula: C₂₄H₂₇N₂O₂+

SMILES:

O(C)c1cc(ccc1)C[NH+](C(C(=O)Nc1ccc(cc1)C)c1ccccc1)C

InChI:

InChI=1/C24H26N2O2/c1-18-12-14-21(15-13-18)25-24(27)23(20-9-5-4-6-10-20)26(2)17-19-8-7-11-22(16-19)28-3/h4-16,23H,17H2,1-3H3,(H,25,27)/p+1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7831 kcal/mol

Physical Properties
Molecular Weight: 375.492 g/mol	logS: -5.52057	SlogP: 3.76022	Reactive groups: 0

Topological Properties
Globularity: 0.127607	Sterimol/B1: 2.49583	Sterimol/B2: 4.1496	Sterimol/B3: 4.94634
Sterimol/B4: 11.0579	Sterimol/L: 16.4279

Surface and Volume Properties
Accessible surface: 699.134	Positive charged surface: 466.134	Negative charged surface: 233	Volume: 397
Hydrophobic surface: 650.648	Hydrophilic surface: 48.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01439479
ENAMINE-ZINC03434180