MMsINC Database Search


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MMsINC code: MMs00342345

Type: Ionized
Formula: C₁₈H₂₀NO₂+

SMILES:

o1cccc1C[NH2+]Cc1c2c(ccc1OCC)cccc2

InChI:

InChI=1/C18H19NO2/c1-2-20-18-10-9-14-6-3-4-8-16(14)17(18)13-19-12-15-7-5-11-21-15/h3-11,19H,2,12-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7532 kcal/mol

Physical Properties
Molecular Weight: 282.363 g/mol	logS: -4.87593	SlogP: 3.6279	Reactive groups: 0

Topological Properties
Globularity: 0.0568662	Sterimol/B1: 2.5314	Sterimol/B2: 2.55057	Sterimol/B3: 3.94101
Sterimol/B4: 7.83515	Sterimol/L: 15.8055

Surface and Volume Properties
Accessible surface: 536.882	Positive charged surface: 327.272	Negative charged surface: 197.538	Volume: 294.5
Hydrophobic surface: 493.264	Hydrophilic surface: 43.618

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00342344
ASINEX-ZINC04488580