MMsINC Database Search


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MMsINC code: MMs02366373

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

O=[N+]([O-])C(CNc1ccccc1)(C)C

InChI:

InChI=1/C10H14N2O2/c1-10(2,12(13)14)8-11-9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7074 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -2.59647	SlogP: 2.1538	Reactive groups: 1

Topological Properties
Globularity: 0.0875727	Sterimol/B1: 2.71307	Sterimol/B2: 3.61607	Sterimol/B3: 3.81325
Sterimol/B4: 4.93398	Sterimol/L: 12.5204

Surface and Volume Properties
Accessible surface: 404.495	Positive charged surface: 212.13	Negative charged surface: 192.365	Volume: 191.625
Hydrophobic surface: 296.545	Hydrophilic surface: 107.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: no related molecules available.