MMsINC Database Search


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MMsINC code: MMs01201718

Type: Neutral
Formula: C₂₄H₂₈N₄O₂

SMILES:

O1CCN(CC1)C(=O)CCN(Cc1ccccc1)c1nc(nc2c1cccc2)CC

InChI:

InChI=1/C24H28N4O2/c1-2-22-25-21-11-7-6-10-20(21)24(26-22)28(18-19-8-4-3-5-9-19)13-12-23(29)27-14-16-30-17-15-27/h3-11H,2,12-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.521 kcal/mol

Physical Properties
Molecular Weight: 404.514 g/mol	logS: -4.57503	SlogP: 3.71407	Reactive groups: 0

Topological Properties
Globularity: 0.243474	Sterimol/B1: 2.0394	Sterimol/B2: 4.0029	Sterimol/B3: 7.83503
Sterimol/B4: 8.57829	Sterimol/L: 16.2072

Surface and Volume Properties
Accessible surface: 680.737	Positive charged surface: 477.324	Negative charged surface: 200.567	Volume: 402.25
Hydrophobic surface: 594.649	Hydrophilic surface: 86.088

Pharmacophoric Properties
Hydrogen bond donors: 0	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.