MMsINC Database Search


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MMsINC code: MMs01005826

Type: Neutral
Formula: C₂₂H₂₈N₄O₃

SMILES:

O(C)c1ccc(OC)cc1CCNC(=O)CCc1nc2cccnc2n1CCC

InChI:

InChI=1/C22H28N4O3/c1-4-14-26-20(25-18-6-5-12-24-22(18)26)9-10-21(27)23-13-11-16-15-17(28-2)7-8-19(16)29-3/h5-8,12,15H,4,9-11,13-14H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8376 kcal/mol

Physical Properties
Molecular Weight: 396.491 g/mol	logS: -4.05796	SlogP: 3.41634	Reactive groups: 0

Topological Properties
Globularity: 0.0315347	Sterimol/B1: 2.04668	Sterimol/B2: 2.55207	Sterimol/B3: 4.34268
Sterimol/B4: 9.08481	Sterimol/L: 21.3522

Surface and Volume Properties
Accessible surface: 736.554	Positive charged surface: 562.587	Negative charged surface: 173.967	Volume: 395.625
Hydrophobic surface: 621.695	Hydrophilic surface: 114.859

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.