MMsINC Database Search


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MMsINC code: MMs01149255

Type: Neutral
Formula: C₂₆H₃₀N₄O

SMILES:

O=C(N1Cc2c(nc(nc2N(C(C)C)C)-c2ccccc2)CC1)CCc1ccccc1

InChI:

InChI=1/C26H30N4O/c1-19(2)29(3)26-22-18-30(24(31)15-14-20-10-6-4-7-11-20)17-16-23(22)27-25(28-26)21-12-8-5-9-13-21/h4-13,19H,14-18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.663 kcal/mol

Physical Properties
Molecular Weight: 414.553 g/mol	logS: -5.95471	SlogP: 4.77204	Reactive groups: 0

Topological Properties
Globularity: 0.060337	Sterimol/B1: 1.969	Sterimol/B2: 3.98698	Sterimol/B3: 4.00636
Sterimol/B4: 11.2285	Sterimol/L: 19.9173

Surface and Volume Properties
Accessible surface: 732.224	Positive charged surface: 477.786	Negative charged surface: 249.069	Volume: 428.625
Hydrophobic surface: 648.089	Hydrophilic surface: 84.135

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.