MMsINC Database Search


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MMsINC code: MMs01201719

Type: Neutral
Formula: C₂₂H₂₈N₄O₂

SMILES:

o1cccc1CN(CCC(=O)NCC(C)C)c1nc(nc2c1cccc2)CC

InChI:

InChI=1/C22H28N4O2/c1-4-20-24-19-10-6-5-9-18(19)22(25-20)26(15-17-8-7-13-28-17)12-11-21(27)23-14-16(2)3/h5-10,13,16H,4,11-12,14-15H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4762 kcal/mol

Physical Properties
Molecular Weight: 380.492 g/mol	logS: -4.87186	SlogP: 4.22047	Reactive groups: 0

Topological Properties
Globularity: 0.163294	Sterimol/B1: 2.21026	Sterimol/B2: 2.57317	Sterimol/B3: 8.28355
Sterimol/B4: 9.26953	Sterimol/L: 17.9571

Surface and Volume Properties
Accessible surface: 687.686	Positive charged surface: 449.75	Negative charged surface: 235.102	Volume: 386.125
Hydrophobic surface: 550.591	Hydrophilic surface: 137.095

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.