MMsINC Database Search


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MMsINC code: MMs03217728

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O=C(Nc1ccccc1Cc1ccccc1N)Nc1cc(ccc1)CN=C=O

InChI:

InChI=1/C22H20N4O2/c23-20-10-3-1-7-17(20)13-18-8-2-4-11-21(18)26-22(28)25-19-9-5-6-16(12-19)14-24-15-27/h1-12H,13-14,23H2,(H2,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.251 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -4.65021	SlogP: 4.60577	Reactive groups: 1

Topological Properties
Globularity: 0.0953341	Sterimol/B1: 2.58961	Sterimol/B2: 4.18367	Sterimol/B3: 5.11558
Sterimol/B4: 9.01196	Sterimol/L: 16.9984

Surface and Volume Properties
Accessible surface: 642.945	Positive charged surface: 382.121	Negative charged surface: 260.824	Volume: 361.125
Hydrophobic surface: 459	Hydrophilic surface: 183.945

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.