MMsINC Database Search


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MMsINC code: MMs01833745

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(C)c1cc(O)c(cc1)-c1nc(ncc1-c1ccccc1)C

InChI:

InChI=1/C18H16N2O2/c1-12-19-11-16(13-6-4-3-5-7-13)18(20-12)15-9-8-14(22-2)10-17(15)21/h3-11,21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3598 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.79002	SlogP: 3.83322	Reactive groups: 0

Topological Properties
Globularity: 0.118081	Sterimol/B1: 2.79556	Sterimol/B2: 3.0283	Sterimol/B3: 4.22258
Sterimol/B4: 7.97354	Sterimol/L: 14.446

Surface and Volume Properties
Accessible surface: 521.076	Positive charged surface: 351.399	Negative charged surface: 164.328	Volume: 286.625
Hydrophobic surface: 443.054	Hydrophilic surface: 78.022

Pharmacophoric Properties
Hydrogen bond donors: 1	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.