MMsINC Database Search


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MMsINC code: MMs02265066

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

[O-][N+](Cc1c2c([nH]c1)cccc2)(C)C

InChI:

InChI=1/C11H14N2O/c1-13(2,14)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2591 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -1.87952	SlogP: 2.5085	Reactive groups: 0

Topological Properties
Globularity: 0.0892313	Sterimol/B1: 3.05995	Sterimol/B2: 3.26739	Sterimol/B3: 3.96001
Sterimol/B4: 5.03333	Sterimol/L: 11.5784

Surface and Volume Properties
Accessible surface: 386.346	Positive charged surface: 261.834	Negative charged surface: 122.285	Volume: 193.625
Hydrophobic surface: 307.205	Hydrophilic surface: 79.141

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: no related molecules available.