MMsINC Database Search


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MMsINC code: MMs02474181

Type: Ionized
Formula: C₁₉H₂₂NO₂+

SMILES:

O(C(=O)c1ccccc1)C1C[NH+](CCC1c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8772 kcal/mol

Physical Properties
Molecular Weight: 296.39 g/mol	logS: -3.69465	SlogP: 1.9142	Reactive groups: 0

Topological Properties
Globularity: 0.133133	Sterimol/B1: 2.2453	Sterimol/B2: 3.42402	Sterimol/B3: 4.22377
Sterimol/B4: 9.9136	Sterimol/L: 14.2154

Surface and Volume Properties
Accessible surface: 560.693	Positive charged surface: 378.447	Negative charged surface: 182.246	Volume: 311.5
Hydrophobic surface: 491.216	Hydrophilic surface: 69.477

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02474180
NCID-ZINC05551053