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MMsINC code: MMs02286197

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

OC(C#CCN1CCCC1)(c1ccc([N+](=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C20H20N2O3/c23-20(17-7-2-1-3-8-17,13-6-16-21-14-4-5-15-21)18-9-11-19(12-10-18)22(24)25/h1-3,7-12,23H,4-5,14-16H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5085 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -5.09254	SlogP: 3.24141	Reactive groups: 0

Topological Properties
Globularity: 0.18891	Sterimol/B1: 2.35816	Sterimol/B2: 2.79152	Sterimol/B3: 5.70417
Sterimol/B4: 10.1731	Sterimol/L: 14.8789

Surface and Volume Properties
Accessible surface: 599.895	Positive charged surface: 344.931	Negative charged surface: 254.964	Volume: 329.25
Hydrophobic surface: 459.579	Hydrophilic surface: 140.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02286198
NCID-ZINC01645292