MMsINC Database Search


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MMsINC code: MMs00104707

Type: Ionized
Formula: C₁₇H₁₉N₂O+

SMILES:

O(C)c1ccc(cc1)C(C[NH3+])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H18N2O/c1-20-13-8-6-12(7-9-13)15(10-18)16-11-19-17-5-3-2-4-14(16)17/h2-9,11,15,19H,10,18H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4014 kcal/mol

Physical Properties
Molecular Weight: 267.352 g/mol	logS: -3.06962	SlogP: 2.5503	Reactive groups: 0

Topological Properties
Globularity: 0.163059	Sterimol/B1: 3.00214	Sterimol/B2: 4.02144	Sterimol/B3: 4.16405
Sterimol/B4: 6.64417	Sterimol/L: 15.1855

Surface and Volume Properties
Accessible surface: 518.745	Positive charged surface: 369.692	Negative charged surface: 147.361	Volume: 280.375
Hydrophobic surface: 403.436	Hydrophilic surface: 115.309

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

search links for this molecule:

Parent related molecule:

MMs00104706
ASINEX-ZINC00271631