MMsINC Database Search


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MMsINC code: MMs00970744

Type: Neutral
Formula: C₂₆H₂₈N₄O

SMILES:

O=C(NCCc1ccccc1)CCC=1C(=Nc2n(nc(C)c2-c2ccccc2)C=1C)C

InChI:

InChI=1/C26H28N4O/c1-18-23(14-15-24(31)27-17-16-21-10-6-4-7-11-21)20(3)30-26(28-18)25(19(2)29-30)22-12-8-5-9-13-22/h4-13H,14-17H2,1-3H3,(H,27,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.868 kcal/mol

Physical Properties
Molecular Weight: 412.537 g/mol	logS: -5.7319	SlogP: 5.33459	Reactive groups: 0

Topological Properties
Globularity: 0.0363819	Sterimol/B1: 2.29544	Sterimol/B2: 2.45084	Sterimol/B3: 5.45037
Sterimol/B4: 7.349	Sterimol/L: 22.9511

Surface and Volume Properties
Accessible surface: 762.103	Positive charged surface: 462.099	Negative charged surface: 300.004	Volume: 426.125
Hydrophobic surface: 690.735	Hydrophilic surface: 71.368

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.