MMsINC Database Search


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MMsINC code: MMs01796479

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O(C)c1cc2c([nH]cc2CCN2C=Nc3c([nH]c4c3cc(cc4)C)C2=O)cc1

InChI:

InChI=1/C22H20N4O2/c1-13-3-5-19-17(9-13)20-21(25-19)22(27)26(12-24-20)8-7-14-11-23-18-6-4-15(28-2)10-16(14)18/h3-6,9-12,23,25H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7574 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -5.06813	SlogP: 4.32449	Reactive groups: 0

Topological Properties
Globularity: 0.0109175	Sterimol/B1: 2.47541	Sterimol/B2: 3.06806	Sterimol/B3: 4.94718
Sterimol/B4: 6.2594	Sterimol/L: 19.3429

Surface and Volume Properties
Accessible surface: 646.38	Positive charged surface: 419.238	Negative charged surface: 217.027	Volume: 355.625
Hydrophobic surface: 494.828	Hydrophilic surface: 151.552

Pharmacophoric Properties
Hydrogen bond donors: 2	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.