MMsINC Database Search


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MMsINC code: MMs01012605

Type: Neutral
Formula: C₂₂H₂₂N₄O₃

SMILES:

O(C)c1cc2c(n3c(c2)C(=O)N(N=C3C)CC(=O)NCCc2ccccc2)cc1

InChI:

InChI=1/C22H22N4O3/c1-15-24-25(14-21(27)23-11-10-16-6-4-3-5-7-16)22(28)20-13-17-12-18(29-2)8-9-19(17)26(15)20/h3-9,12-13H,10-11,14H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.571 kcal/mol

Physical Properties
Molecular Weight: 390.443 g/mol	logS: -4.56437	SlogP: 2.64607	Reactive groups: 0

Topological Properties
Globularity: 0.0609943	Sterimol/B1: 2.30024	Sterimol/B2: 3.57819	Sterimol/B3: 5.17164
Sterimol/B4: 7.17788	Sterimol/L: 21.9111

Surface and Volume Properties
Accessible surface: 680.378	Positive charged surface: 430.876	Negative charged surface: 244.025	Volume: 374.75
Hydrophobic surface: 561.349	Hydrophilic surface: 119.029

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.