MMsINC Database Search


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MMsINC code: MMs02628542

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O=C(Nc1ccccc1)c1ccccc1NC(=O)CCC

InChI:

InChI=1/C17H18N2O2/c1-2-8-16(20)19-15-12-7-6-11-14(15)17(21)18-13-9-4-3-5-10-13/h3-7,9-12H,2,8H2,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9177 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -4.28131	SlogP: 3.6775	Reactive groups: 0

Topological Properties
Globularity: 0.0175264	Sterimol/B1: 2.60491	Sterimol/B2: 2.80604	Sterimol/B3: 2.89038
Sterimol/B4: 9.19772	Sterimol/L: 16.1397

Surface and Volume Properties
Accessible surface: 556.429	Positive charged surface: 341.005	Negative charged surface: 215.424	Volume: 282.375
Hydrophobic surface: 471.088	Hydrophilic surface: 85.341

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.