MMsINC Database Search


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MMsINC code: MMs00264897

Type: Ionized
Formula: C₁₇H₂₁N₂O+

SMILES:

OC(Cn1c2c(c3c1cccc3)cccc2)C[NH+](C)C

InChI:

InChI=1/C17H20N2O/c1-18(2)11-13(20)12-19-16-9-5-3-7-14(16)15-8-4-6-10-17(15)19/h3-10,13,20H,11-12H2,1-2H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7693 kcal/mol

Physical Properties
Molecular Weight: 269.368 g/mol	logS: -3.08643	SlogP: 1.5663	Reactive groups: 0

Topological Properties
Globularity: 0.0830031	Sterimol/B1: 2.28284	Sterimol/B2: 4.82488	Sterimol/B3: 4.99781
Sterimol/B4: 6.97938	Sterimol/L: 13.4434

Surface and Volume Properties
Accessible surface: 518.983	Positive charged surface: 362.076	Negative charged surface: 146.371	Volume: 283.75
Hydrophobic surface: 447.452	Hydrophilic surface: 71.531

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

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Parent related molecule:

MMs00264896
ASINEX-ZINC02193499