MMsINC Database Search


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MMsINC code: MMs02348562

Type: Ionized
Formula: C₂₃H₂₄NO+

SMILES:

O=C(CC[NH+](Cc1ccccc1)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H23NO/c1-24(18-19-8-4-2-5-9-19)17-16-23(25)22-14-12-21(13-15-22)20-10-6-3-7-11-20/h2-15H,16-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5439 kcal/mol

Physical Properties
Molecular Weight: 330.451 g/mol	logS: -5.63949	SlogP: 3.9077	Reactive groups: 0

Topological Properties
Globularity: 0.0459941	Sterimol/B1: 2.12425	Sterimol/B2: 3.91647	Sterimol/B3: 4.54687
Sterimol/B4: 5.6363	Sterimol/L: 21.2008

Surface and Volume Properties
Accessible surface: 647.551	Positive charged surface: 400.043	Negative charged surface: 243.218	Volume: 359.625
Hydrophobic surface: 585.908	Hydrophilic surface: 61.643

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02348561
NCID-ZINC01724569