MMsINC Database Search


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MMsINC code: MMs03456533

Type: Ionized
Formula: C₁₉H₂₃N₂O₂+

SMILES:

Oc1cc(ccc1)C(CC(=O)N1CC[NH2+]CC1)c1ccccc1

InChI:

InChI=1/C19H22N2O2/c22-17-8-4-7-16(13-17)18(15-5-2-1-3-6-15)14-19(23)21-11-9-20-10-12-21/h1-8,13,18,20,22H,9-12,14H2/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9492 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -2.54031	SlogP: 1.3198	Reactive groups: 0

Topological Properties
Globularity: 0.133081	Sterimol/B1: 2.48322	Sterimol/B2: 3.75846	Sterimol/B3: 3.83279
Sterimol/B4: 9.77647	Sterimol/L: 13.552

Surface and Volume Properties
Accessible surface: 586.031	Positive charged surface: 416.576	Negative charged surface: 169.455	Volume: 318.625
Hydrophobic surface: 455.905	Hydrophilic surface: 130.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03456532
PUBCHEM-ZINC05947781