MMsINC Database Search


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MMsINC code: MMs02678915

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C)c1cc(ccc1)CNC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H18N2O2/c1-22-15-6-4-5-13(9-15)11-20-18(21)10-14-12-19-17-8-3-2-7-16(14)17/h2-9,12,19H,10-11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.983 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.70066	SlogP: 3.30177	Reactive groups: 0

Topological Properties
Globularity: 0.0269195	Sterimol/B1: 2.93583	Sterimol/B2: 3.62966	Sterimol/B3: 3.63276
Sterimol/B4: 5.6092	Sterimol/L: 18.1261

Surface and Volume Properties
Accessible surface: 576.355	Positive charged surface: 374.672	Negative charged surface: 197.901	Volume: 293.125
Hydrophobic surface: 475.044	Hydrophilic surface: 101.311

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.