MMsINC Database Search


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MMsINC code: MMs00714592

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O=C(NCCC)c1ccccc1NC(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1564 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -4.02998	SlogP: 3.0787	Reactive groups: 0

Topological Properties
Globularity: 0.0311107	Sterimol/B1: 2.33824	Sterimol/B2: 2.62458	Sterimol/B3: 3.02762
Sterimol/B4: 9.40385	Sterimol/L: 15.792

Surface and Volume Properties
Accessible surface: 546.802	Positive charged surface: 337.2	Negative charged surface: 209.602	Volume: 283
Hydrophobic surface: 460.919	Hydrophilic surface: 85.883

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.