MMsINC Database Search


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MMsINC code: MMs02404858

Type: Ionized
Formula: C₁₉H₂₄NO+

SMILES:

OCC[NH+]1CCCC(C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H23NO/c21-15-14-20-13-7-12-18(16-8-3-1-4-9-16)19(20)17-10-5-2-6-11-17/h1-6,8-11,18-19,21H,7,12-15H2/p+1/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8761 kcal/mol

Physical Properties
Molecular Weight: 282.407 g/mol	logS: -3.28571	SlogP: 2.278	Reactive groups: 0

Topological Properties
Globularity: 0.51707	Sterimol/B1: 2.81415	Sterimol/B2: 3.55886	Sterimol/B3: 5.40251
Sterimol/B4: 8.18067	Sterimol/L: 11.3864

Surface and Volume Properties
Accessible surface: 510.263	Positive charged surface: 377.701	Negative charged surface: 132.563	Volume: 306.125
Hydrophobic surface: 466.677	Hydrophilic surface: 43.586

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02404857
NCID-ZINC04777645