MMsINC Database Search


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MMsINC code: MMs00342264

Type: Ionized
Formula: C₁₇H₂₂NO₂+

SMILES:

O1CCCC1C[NH2+]Cc1c2c(ccc1OC)cccc2

InChI:

InChI=1/C17H21NO2/c1-19-17-9-8-13-5-2-3-7-15(13)16(17)12-18-11-14-6-4-10-20-14/h2-3,5,7-9,14,18H,4,6,10-12H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2049 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -3.72427	SlogP: 2.3572	Reactive groups: 0

Topological Properties
Globularity: 0.0375807	Sterimol/B1: 1.9959	Sterimol/B2: 2.81439	Sterimol/B3: 3.64599
Sterimol/B4: 7.90149	Sterimol/L: 15.7184

Surface and Volume Properties
Accessible surface: 520.382	Positive charged surface: 385.169	Negative charged surface: 124.155	Volume: 287
Hydrophobic surface: 492.527	Hydrophilic surface: 27.855

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

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Parent related molecule:

MMs00342263
ASINEX-ZINC04488534