MMsINC Database Search


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MMsINC code: MMs02107992

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

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

InChI:

InChI=1/C18H18N2O2/c1-3-13(2)22-19-17-15-11-7-8-12-16(15)20(18(17)21)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3/b19-17-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.831 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.84233	SlogP: 3.8841	Reactive groups: 0

Topological Properties
Globularity: 0.0970101	Sterimol/B1: 2.14202	Sterimol/B2: 3.35847	Sterimol/B3: 5.42956
Sterimol/B4: 8.26502	Sterimol/L: 14.4439

Surface and Volume Properties
Accessible surface: 575.724	Positive charged surface: 354.348	Negative charged surface: 221.376	Volume: 296.125
Hydrophobic surface: 487.078	Hydrophilic surface: 88.646

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.