MMsINC Database Search


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MMsINC code: MMs01012604

Type: Neutral
Formula: C₂₂H₂₂N₄O₃

SMILES:

O(C)c1cc2c(n3c(c2)C(=O)N(N=C3C)CC(=O)NCc2cc(ccc2)C)cc1

InChI:

InChI=1/C22H22N4O3/c1-14-5-4-6-16(9-14)12-23-21(27)13-25-22(28)20-11-17-10-18(29-3)7-8-19(17)26(20)15(2)24-25/h4-11H,12-13H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.375 kcal/mol

Physical Properties
Molecular Weight: 390.443 g/mol	logS: -4.97682	SlogP: 3.17842	Reactive groups: 0

Topological Properties
Globularity: 0.0215815	Sterimol/B1: 3.05886	Sterimol/B2: 3.09869	Sterimol/B3: 3.69393
Sterimol/B4: 6.34703	Sterimol/L: 22.3535

Surface and Volume Properties
Accessible surface: 681.204	Positive charged surface: 430.529	Negative charged surface: 245.587	Volume: 372.5
Hydrophobic surface: 559.037	Hydrophilic surface: 122.167

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.