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MMsINC code: MMs00577744

Type: Ionized
Formula: C₂₄H₂₇N₂O+

SMILES:

O=C(NC(C)c1ccccc1)C[NH+](Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C24H26N2O/c1-20(23-15-9-4-10-16-23)25-24(27)19-26(17-21-11-5-2-6-12-21)18-22-13-7-3-8-14-22/h2-16,20H,17-19H2,1H3,(H,25,27)/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8824 kcal/mol

Physical Properties
Molecular Weight: 359.493 g/mol	logS: -5.26752	SlogP: 3.7774	Reactive groups: 0

Topological Properties
Globularity: 0.0832453	Sterimol/B1: 2.12275	Sterimol/B2: 4.9514	Sterimol/B3: 5.72955
Sterimol/B4: 6.82437	Sterimol/L: 18.2691

Surface and Volume Properties
Accessible surface: 653.433	Positive charged surface: 384.141	Negative charged surface: 269.292	Volume: 389.625
Hydrophobic surface: 585.495	Hydrophilic surface: 67.938

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

MMs00577743
CHEMBLOCK-ZINC04761603