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MMsINC code: MMs00059309

Type: Ionized
Formula: C₁₇H₂₁N₂O₂+

SMILES:

O(C(=O)c1c2c([nH]c1)cccc2)C1CC2[NH+](C(C1)CC2)C

InChI:

InChI=1/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/p+1/t11-,12+,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5946 kcal/mol

Physical Properties
Molecular Weight: 285.367 g/mol	logS: -3.03477	SlogP: 1.5328	Reactive groups: 0

Topological Properties
Globularity: 0.0745767	Sterimol/B1: 2.86047	Sterimol/B2: 4.05471	Sterimol/B3: 4.2445
Sterimol/B4: 4.71598	Sterimol/L: 16.2092

Surface and Volume Properties
Accessible surface: 509.551	Positive charged surface: 355.168	Negative charged surface: 149.22	Volume: 285.125
Hydrophobic surface: 406.245	Hydrophilic surface: 103.306

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00059308
ASINEX-ZINC00009806