MMsINC Database Search


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MMsINC code: MMs01036407

Type: Neutral
Formula: C₂₆H₂₈N₄O

SMILES:

O=C(Nc1c(cc(cc1C)C)C)CC=1C(=Nc2n(nc(C)c2-c2ccccc2)C=1C)C

InChI:

InChI=1/C26H28N4O/c1-15-12-16(2)25(17(3)13-15)28-23(31)14-22-18(4)27-26-24(21-10-8-7-9-11-21)19(5)29-30(26)20(22)6/h7-13H,14H2,1-6H3,(H,28,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.324 kcal/mol

Physical Properties
Molecular Weight: 412.537 g/mol	logS: -6.63933	SlogP: 6.14958	Reactive groups: 0

Topological Properties
Globularity: 0.129215	Sterimol/B1: 2.41296	Sterimol/B2: 4.27637	Sterimol/B3: 5.31911
Sterimol/B4: 7.05299	Sterimol/L: 18.7455

Surface and Volume Properties
Accessible surface: 724.83	Positive charged surface: 444.769	Negative charged surface: 280.061	Volume: 421
Hydrophobic surface: 680.387	Hydrophilic surface: 44.443

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.