MMsINC Database Search


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MMsINC code: MMs02699535

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O(C)c1cc(ccc1)\C=N\c1ccc(Nc2ccccc2)cc1

InChI:

InChI=1/C20H18N2O/c1-23-20-9-5-6-16(14-20)15-21-17-10-12-19(13-11-17)22-18-7-3-2-4-8-18/h2-15,22H,1H3/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1555 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -4.98032	SlogP: 5.1894	Reactive groups: 0

Topological Properties
Globularity: 0.0428039	Sterimol/B1: 2.32816	Sterimol/B2: 3.99347	Sterimol/B3: 4.53491
Sterimol/B4: 5.23933	Sterimol/L: 19.9737

Surface and Volume Properties
Accessible surface: 589.799	Positive charged surface: 371.475	Negative charged surface: 218.324	Volume: 310.75
Hydrophobic surface: 544.89	Hydrophilic surface: 44.909

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.