MMsINC Database Search


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MMsINC code: MMs01230226

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C)c1ccc(cc1NC(=O)Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C18H18N2O2/c1-12-7-8-17(22-2)16(9-12)20-18(21)10-13-11-19-15-6-4-3-5-14(13)15/h3-9,11,19H,10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8687 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.23054	SlogP: 3.66609	Reactive groups: 0

Topological Properties
Globularity: 0.117986	Sterimol/B1: 1.969	Sterimol/B2: 3.70934	Sterimol/B3: 5.04061
Sterimol/B4: 8.73218	Sterimol/L: 14.7932

Surface and Volume Properties
Accessible surface: 561.062	Positive charged surface: 371.586	Negative charged surface: 185.914	Volume: 292.375
Hydrophobic surface: 478.672	Hydrophilic surface: 82.39

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.