MMsINC Database Search


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MMsINC code: MMs01191096

Type: Neutral
Formula: C₂₄H₂₂N₄O₃

SMILES:

O=C1N(c2cc(C)c(cc2)C)C(=O)N(c2c1cccc2)CC(=O)NCc1ncccc1

InChI:

InChI=1/C24H22N4O3/c1-16-10-11-19(13-17(16)2)28-23(30)20-8-3-4-9-21(20)27(24(28)31)15-22(29)26-14-18-7-5-6-12-25-18/h3-13H,14-15H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.094 kcal/mol

Physical Properties
Molecular Weight: 414.465 g/mol	logS: -5.33287	SlogP: 3.86804	Reactive groups: 0

Topological Properties
Globularity: 0.0604084	Sterimol/B1: 3.0488	Sterimol/B2: 3.43356	Sterimol/B3: 4.77066
Sterimol/B4: 10.4159	Sterimol/L: 19.0145

Surface and Volume Properties
Accessible surface: 708.359	Positive charged surface: 432.882	Negative charged surface: 275.477	Volume: 395.625
Hydrophobic surface: 593.727	Hydrophilic surface: 114.632

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.