MMsINC Database Search


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MMsINC code: MMs01036399

Type: Neutral
Formula: C₂₅H₂₆N₄O

SMILES:

O=C(Nc1cc(ccc1C)C)CC=1C(=Nc2n(nc(C)c2-c2ccccc2)C=1C)C

InChI:

InChI=1/C25H26N4O/c1-15-11-12-16(2)22(13-15)27-23(30)14-21-17(3)26-25-24(20-9-7-6-8-10-20)18(4)28-29(25)19(21)5/h6-13H,14H2,1-5H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.226 kcal/mol

Physical Properties
Molecular Weight: 398.51 g/mol	logS: -6.47886	SlogP: 5.84116	Reactive groups: 0

Topological Properties
Globularity: 0.1006	Sterimol/B1: 2.18152	Sterimol/B2: 3.44893	Sterimol/B3: 5.98194
Sterimol/B4: 9.07858	Sterimol/L: 18.3748

Surface and Volume Properties
Accessible surface: 715.517	Positive charged surface: 430.949	Negative charged surface: 284.568	Volume: 403.875
Hydrophobic surface: 670.895	Hydrophilic surface: 44.622

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.