MMsINC Database Search


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MMsINC code: MMs01036404

Type: Neutral
Formula: C₂₂H₂₈N₄O

SMILES:

O=C(NCCC(C)C)CC=1C(=Nc2n(nc(C)c2-c2ccccc2)C=1C)C

InChI:

InChI=1/C22H28N4O/c1-14(2)11-12-23-20(27)13-19-15(3)24-22-21(18-9-7-6-8-10-18)16(4)25-26(22)17(19)5/h6-10,14H,11-13H2,1-5H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4623 kcal/mol

Physical Properties
Molecular Weight: 364.493 g/mol	logS: -5.58003	SlogP: 4.74792	Reactive groups: 0

Topological Properties
Globularity: 0.0665177	Sterimol/B1: 2.21799	Sterimol/B2: 2.99794	Sterimol/B3: 5.86747
Sterimol/B4: 6.88682	Sterimol/L: 19.6931

Surface and Volume Properties
Accessible surface: 695.309	Positive charged surface: 453.162	Negative charged surface: 242.147	Volume: 380.125
Hydrophobic surface: 595.257	Hydrophilic surface: 100.052

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.