MMsINC Database Search


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MMsINC code: MMs01036473

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(NCc1ccccc1)CC=1C(=Nc2n(nc(c2)-c2ccccc2)C=1C)C

InChI:

InChI=1/C23H22N4O/c1-16-20(13-23(28)24-15-18-9-5-3-6-10-18)17(2)27-22(25-16)14-21(26-27)19-11-7-4-8-12-19/h3-12,14H,13,15H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8108 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -5.44392	SlogP: 4.86	Reactive groups: 0

Topological Properties
Globularity: 0.0266961	Sterimol/B1: 2.43068	Sterimol/B2: 3.37564	Sterimol/B3: 3.71609
Sterimol/B4: 7.92382	Sterimol/L: 21.7671

Surface and Volume Properties
Accessible surface: 677.611	Positive charged surface: 385.759	Negative charged surface: 291.851	Volume: 373.625
Hydrophobic surface: 606.224	Hydrophilic surface: 71.387

Pharmacophoric Properties
Hydrogen bond donors: 1	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.