MMsINC Database Search


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MMsINC code: MMs00766076

Type: Ionized
Formula: C₁₈H₂₂NO₂+

SMILES:

O(C)c1ccc(cc1)C(=O)C([NH+](C)C)Cc1ccccc1

InChI:

InChI=1/C18H21NO2/c1-19(2)17(13-14-7-5-4-6-8-14)18(20)15-9-11-16(21-3)12-10-15/h4-12,17H,13H2,1-3H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2248 kcal/mol

Physical Properties
Molecular Weight: 284.379 g/mol	logS: -3.44304	SlogP: 1.63367	Reactive groups: 0

Topological Properties
Globularity: 0.0937871	Sterimol/B1: 2.36901	Sterimol/B2: 3.19372	Sterimol/B3: 4.48303
Sterimol/B4: 7.77181	Sterimol/L: 15.8164

Surface and Volume Properties
Accessible surface: 544.69	Positive charged surface: 383.445	Negative charged surface: 161.245	Volume: 304.125
Hydrophobic surface: 479.76	Hydrophilic surface: 64.93

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00766075
CHEMBRIDGE-ZINC04197265