MMsINC Database Search


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MMsINC code: MMs00747762

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O=C(Nc1cc(ccc1)C)C(=O)NCCc1ccccc1

InChI:

InChI=1/C17H18N2O2/c1-13-6-5-9-15(12-13)19-17(21)16(20)18-11-10-14-7-3-2-4-8-14/h2-9,12H,10-11H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.069 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -4.06283	SlogP: 2.29239	Reactive groups: 0

Topological Properties
Globularity: 0.0255234	Sterimol/B1: 2.47257	Sterimol/B2: 3.28732	Sterimol/B3: 3.33401
Sterimol/B4: 5.71479	Sterimol/L: 19.3685

Surface and Volume Properties
Accessible surface: 559.897	Positive charged surface: 336.556	Negative charged surface: 223.341	Volume: 284.875
Hydrophobic surface: 460.423	Hydrophilic surface: 99.474

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.