MMsINC Database Search


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MMsINC code: MMs00330630

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(Cc1[nH]c2c(n1)cccc2)c1ccc(cc1OC)CC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4098 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.97667	SlogP: 4.14537	Reactive groups: 0

Topological Properties
Globularity: 0.0207542	Sterimol/B1: 2.39743	Sterimol/B2: 2.61779	Sterimol/B3: 3.59218
Sterimol/B4: 7.5376	Sterimol/L: 18.2825

Surface and Volume Properties
Accessible surface: 578.081	Positive charged surface: 384.1	Negative charged surface: 193.98	Volume: 296.75
Hydrophobic surface: 473.337	Hydrophilic surface: 104.744

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.