MMsINC Database Search


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MMsINC code: MMs02268108

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(C)c1c2c([nH]c3c2CCNC3=O)c(cc1)-c1ccccc1

InChI:

InChI=1/C18H16N2O2/c1-22-14-8-7-12(11-5-3-2-4-6-11)16-15(14)13-9-10-19-18(21)17(13)20-16/h2-8,20H,9-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3428 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.63446	SlogP: 3.12937	Reactive groups: 0

Topological Properties
Globularity: 0.0532013	Sterimol/B1: 1.969	Sterimol/B2: 2.87873	Sterimol/B3: 3.41979
Sterimol/B4: 9.69392	Sterimol/L: 14.2588

Surface and Volume Properties
Accessible surface: 524.237	Positive charged surface: 351.659	Negative charged surface: 162.097	Volume: 280.75
Hydrophobic surface: 426.047	Hydrophilic surface: 98.19

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.