MMsINC Database Search


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MMsINC code: MMs00326301

Type: Ionized
Formula: C₁₉H₂₂NO₂+

SMILES:

OC1(CC[NH+](CC1C(=O)c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C19H21NO2/c1-20-13-12-19(22,16-10-6-3-7-11-16)17(14-20)18(21)15-8-4-2-5-9-15/h2-11,17,22H,12-14H2,1H3/p+1/t17-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3122 kcal/mol

Physical Properties
Molecular Weight: 296.39 g/mol	logS: -3.23574	SlogP: 1.6032	Reactive groups: 0

Topological Properties
Globularity: 0.215083	Sterimol/B1: 3.42091	Sterimol/B2: 3.63012	Sterimol/B3: 3.89548
Sterimol/B4: 5.78554	Sterimol/L: 12.9274

Surface and Volume Properties
Accessible surface: 510.714	Positive charged surface: 371.228	Negative charged surface: 139.486	Volume: 305.875
Hydrophobic surface: 432.66	Hydrophilic surface: 78.054

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

MMs00326300
ASINEX-ZINC04342758