MMsINC Database Search


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MMsINC code: MMs00577662

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

OCCN(C(=O)Nc1ccccc1)C

InChI:

InChI=1/C10H14N2O2/c1-12(7-8-13)10(14)11-9-5-3-2-4-6-9/h2-6,13H,7-8H2,1H3,(H,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5849 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -1.11966	SlogP: 1.1426	Reactive groups: 0

Topological Properties
Globularity: 0.105647	Sterimol/B1: 2.01017	Sterimol/B2: 2.51326	Sterimol/B3: 4.25267
Sterimol/B4: 5.42762	Sterimol/L: 12.7536

Surface and Volume Properties
Accessible surface: 410.04	Positive charged surface: 303.363	Negative charged surface: 106.677	Volume: 196.125
Hydrophobic surface: 340.449	Hydrophilic surface: 69.591

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.