MMsINC Database Search


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MMsINC code: MMs00374463

Type: Ionized
Formula: C₁₇H₂₂NO₂+

SMILES:

O(CC(O)C[NH+]1CCCC1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H21NO2/c19-15(12-18-10-3-4-11-18)13-20-17-9-5-7-14-6-1-2-8-16(14)17/h1-2,5-9,15,19H,3-4,10-13H2/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.062 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -3.53648	SlogP: 1.2582	Reactive groups: 0

Topological Properties
Globularity: 0.0342403	Sterimol/B1: 3.08991	Sterimol/B2: 3.35391	Sterimol/B3: 3.44976
Sterimol/B4: 7.0329	Sterimol/L: 16.9314

Surface and Volume Properties
Accessible surface: 536.858	Positive charged surface: 380.706	Negative charged surface: 146.499	Volume: 285.625
Hydrophobic surface: 486.177	Hydrophilic surface: 50.681

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00374462
ASINEX-ZINC04819739