MMsINC Database Search


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MMsINC code: MMs02097269

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/OCC(C)C)c1ccccc1

InChI:

InChI=1/C18H18N2O2/c1-13(2)12-22-19-17-15-10-6-7-11-16(15)20(18(17)21)14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3/b19-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.544 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.71689	SlogP: 3.7416	Reactive groups: 0

Topological Properties
Globularity: 0.045017	Sterimol/B1: 2.95414	Sterimol/B2: 3.10512	Sterimol/B3: 3.81143
Sterimol/B4: 6.86239	Sterimol/L: 17.2988

Surface and Volume Properties
Accessible surface: 556.597	Positive charged surface: 334.35	Negative charged surface: 222.247	Volume: 296.5
Hydrophobic surface: 453.883	Hydrophilic surface: 102.714

Pharmacophoric Properties
Hydrogen bond donors: 0	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.