MMsINC Database Search


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MMsINC code: MMs02398296

Type: Neutral
Formula: C₂₂H₁₈N₂O

SMILES:

O=C(C1N=NCC1c1ccccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H18N2O/c25-22(21-20(15-23-24-21)18-9-5-2-6-10-18)19-13-11-17(12-14-19)16-7-3-1-4-8-16/h1-14,20-21H,15H2/t20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.305 kcal/mol

Physical Properties
Molecular Weight: 326.399 g/mol	logS: -6.00836	SlogP: 5.1545	Reactive groups: 0

Topological Properties
Globularity: 0.142014	Sterimol/B1: 3.72795	Sterimol/B2: 4.32431	Sterimol/B3: 4.79056
Sterimol/B4: 4.79551	Sterimol/L: 15.7934

Surface and Volume Properties
Accessible surface: 534.526	Positive charged surface: 289.474	Negative charged surface: 237.844	Volume: 322
Hydrophobic surface: 458.162	Hydrophilic surface: 76.364

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.