MMsINC Database Search


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MMsINC code: MMs02486831

Type: Ionized
Formula: C₂₄H₂₄NO+

SMILES:

O=C1c2c(CCC1C[NH+]1CCc3c(C1)cccc3)c1c(cc2)cccc1

InChI:

InChI=1/C24H23NO/c26-24-20(16-25-14-13-17-5-1-2-7-19(17)15-25)10-11-22-21-8-4-3-6-18(21)9-12-23(22)24/h1-9,12,20H,10-11,13-16H2/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5773 kcal/mol

Physical Properties
Molecular Weight: 342.462 g/mol	logS: -5.84851	SlogP: 3.49244	Reactive groups: 0

Topological Properties
Globularity: 0.0529738	Sterimol/B1: 3.31712	Sterimol/B2: 3.47739	Sterimol/B3: 3.91263
Sterimol/B4: 6.21088	Sterimol/L: 18.5278

Surface and Volume Properties
Accessible surface: 604.91	Positive charged surface: 378.835	Negative charged surface: 215.835	Volume: 355
Hydrophobic surface: 561.909	Hydrophilic surface: 43.001

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02486830
NCID-ZINC05700732