MMsINC Database Search


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MMsINC code: MMs00747865

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

O=C(Nc1ccccc1)C(=O)NCCC

InChI:

InChI=1/C11H14N2O2/c1-2-8-12-10(14)11(15)13-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,14)(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4656 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -2.28852	SlogP: 1.1513	Reactive groups: 0

Topological Properties
Globularity: 0.0183406	Sterimol/B1: 2.65625	Sterimol/B2: 2.76396	Sterimol/B3: 3.85078
Sterimol/B4: 3.89899	Sterimol/L: 15.849

Surface and Volume Properties
Accessible surface: 436.197	Positive charged surface: 281.577	Negative charged surface: 154.621	Volume: 206.125
Hydrophobic surface: 318.384	Hydrophilic surface: 117.813

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.