MMsINC Database Search


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MMsINC code: MMs02486188

Type: Ionized
Formula: C₂₃H₂₄NO+

SMILES:

O1CC[NH+](Cc2ccccc2)C(C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H23NO/c1-4-10-19(11-5-1)18-24-16-17-25-23(21-14-8-3-9-15-21)22(24)20-12-6-2-7-13-20/h1-15,22-23H,16-18H2/p+1/t22-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.074 kcal/mol

Physical Properties
Molecular Weight: 330.451 g/mol	logS: -5.05922	SlogP: 4.0417	Reactive groups: 0

Topological Properties
Globularity: 0.173851	Sterimol/B1: 3.36476	Sterimol/B2: 3.62937	Sterimol/B3: 5.19765
Sterimol/B4: 6.91504	Sterimol/L: 16.6457

Surface and Volume Properties
Accessible surface: 602.644	Positive charged surface: 383.746	Negative charged surface: 218.897	Volume: 354.5
Hydrophobic surface: 586.738	Hydrophilic surface: 15.906

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02486187
NCID-ZINC05699273