MMsINC Database Search


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MMsINC code: MMs01070232

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(NCc1ccccc1)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)C

InChI:

InChI=1/C23H22N4O/c1-15-9-11-19(12-10-15)27-22-21(17(3)26-27)20(13-16(2)25-22)23(28)24-14-18-7-5-4-6-8-18/h4-13H,14H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.295 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -6.37912	SlogP: 4.54216	Reactive groups: 0

Topological Properties
Globularity: 0.0470966	Sterimol/B1: 3.70057	Sterimol/B2: 4.27278	Sterimol/B3: 5.09651
Sterimol/B4: 6.01257	Sterimol/L: 20.146

Surface and Volume Properties
Accessible surface: 675.511	Positive charged surface: 407.898	Negative charged surface: 261.915	Volume: 372.125
Hydrophobic surface: 628.975	Hydrophilic surface: 46.536

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.