MMsINC Database Search


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MMsINC code: MMs00209875

Type: Neutral
Formula: C₂₆H₂₆N₄O

SMILES:

O=C(N(CC)CC)c1ccc(cc1)-c1nnc(NCc2ccccc2)c2c1cccc2

InChI:

InChI=1/C26H26N4O/c1-3-30(4-2)26(31)21-16-14-20(15-17-21)24-22-12-8-9-13-23(22)25(29-28-24)27-18-19-10-6-5-7-11-19/h5-17H,3-4,18H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.822 kcal/mol

Physical Properties
Molecular Weight: 410.521 g/mol	logS: -6.9628	SlogP: 5.6573	Reactive groups: 0

Topological Properties
Globularity: 0.0453188	Sterimol/B1: 2.12784	Sterimol/B2: 3.96713	Sterimol/B3: 4.06514
Sterimol/B4: 7.84468	Sterimol/L: 22.5282

Surface and Volume Properties
Accessible surface: 718.867	Positive charged surface: 423.54	Negative charged surface: 284.132	Volume: 413.75
Hydrophobic surface: 597.039	Hydrophilic surface: 121.828

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.