MMsINC Database Search


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MMsINC code: MMs02248468

Type: Ionized
Formula: C₁₈H₂₂NO+

SMILES:

OC1C[NH+](CCC1(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C18H21NO/c1-19-13-12-18(17(20)14-19,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17,20H,12-14H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1034 kcal/mol

Physical Properties
Molecular Weight: 268.38 g/mol	logS: -2.9585	SlogP: 1.252	Reactive groups: 0

Topological Properties
Globularity: 0.295114	Sterimol/B1: 2.80414	Sterimol/B2: 3.63606	Sterimol/B3: 3.75814
Sterimol/B4: 8.01861	Sterimol/L: 13.0669

Surface and Volume Properties
Accessible surface: 498.144	Positive charged surface: 350.966	Negative charged surface: 147.178	Volume: 289.375
Hydrophobic surface: 428.355	Hydrophilic surface: 69.789

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

search links for this molecule:

Parent related molecule:

MMs02248467
NCID-ZINC01594090