MMsINC Database Search


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MMsINC code: MMs00356181

Type: Ionized
Formula: C₁₇H₂₃N₂O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)C[NH2+]C12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C17H22N2O2/c20-19(21)16-3-1-12(2-4-16)11-18-17-8-13-5-14(9-17)7-15(6-13)10-17/h1-4,13-15,18H,5-11H2/p+1/t13-,14+,15-,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1687 kcal/mol

Physical Properties
Molecular Weight: 287.383 g/mol	logS: -4.7177	SlogP: 2.8934	Reactive groups: 0

Topological Properties
Globularity: 0.099187	Sterimol/B1: 2.44652	Sterimol/B2: 3.50127	Sterimol/B3: 4.43286
Sterimol/B4: 4.86377	Sterimol/L: 15.44

Surface and Volume Properties
Accessible surface: 508.27	Positive charged surface: 336.685	Negative charged surface: 171.585	Volume: 286.25
Hydrophobic surface: 407.107	Hydrophilic surface: 101.163

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

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:

MMs00356180
ASINEX-ZINC04612829