MMsINC Database Search


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MMsINC code: MMs01564235

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

Oc1ccc(cc1)\C=N\N(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C20H18N2O/c23-20-13-11-17(12-14-20)15-21-22(19-9-5-2-6-10-19)16-18-7-3-1-4-8-18/h1-15,23H,16H2/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.122 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -4.48844	SlogP: 4.6993	Reactive groups: 0

Topological Properties
Globularity: 0.111365	Sterimol/B1: 2.68507	Sterimol/B2: 3.03136	Sterimol/B3: 5.03133
Sterimol/B4: 9.28687	Sterimol/L: 15.3001

Surface and Volume Properties
Accessible surface: 572.987	Positive charged surface: 341.707	Negative charged surface: 231.28	Volume: 311.25
Hydrophobic surface: 500.885	Hydrophilic surface: 72.102

Pharmacophoric Properties
Hydrogen bond donors: 1	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.