MMsINC Database Search


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MMsINC code: MMs00356180

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CNC12CC3CC(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/t13-,14+,15-,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3969 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -4.74209	SlogP: 3.9196	Reactive groups: 0

Topological Properties
Globularity: 0.0942357	Sterimol/B1: 2.4934	Sterimol/B2: 3.63009	Sterimol/B3: 4.17294
Sterimol/B4: 4.85242	Sterimol/L: 15.4439

Surface and Volume Properties
Accessible surface: 504.579	Positive charged surface: 319.962	Negative charged surface: 184.617	Volume: 276.875
Hydrophobic surface: 405.207	Hydrophilic surface: 99.372

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00356181
ASINEX-ZINC04612829