MMsINC Database Search


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MMsINC code: MMs01177249

Type: Neutral
Formula: C₂₂H₂₄N₄O₂

SMILES:

O(CC(=O)N(Cc1nc2c(n1C)cccc2)CCc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C22H24N4O2/c1-25-20-10-6-5-9-19(20)24-21(25)14-26(22(27)15-28-2)12-11-16-13-23-18-8-4-3-7-17(16)18/h3-10,13,23H,11-12,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3311 kcal/mol

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -3.83246	SlogP: 3.89787	Reactive groups: 0

Topological Properties
Globularity: 0.128695	Sterimol/B1: 2.50009	Sterimol/B2: 5.4076	Sterimol/B3: 5.44293
Sterimol/B4: 7.17606	Sterimol/L: 15.8543

Surface and Volume Properties
Accessible surface: 645.549	Positive charged surface: 426.717	Negative charged surface: 214.513	Volume: 370.75
Hydrophobic surface: 534.39	Hydrophilic surface: 111.159

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.