MMsINC Database Search


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MMsINC code: MMs02729183

Type: Neutral
Formula: C₂₆H₃₃N₃O₂

SMILES:

O(C)c1cc2c(nc(nc2N2CCC(CC2)Cc2ccccc2)CC(C)C)cc1OC

InChI:

InChI=1/C26H33N3O2/c1-18(2)14-25-27-22-17-24(31-4)23(30-3)16-21(22)26(28-25)29-12-10-20(11-13-29)15-19-8-6-5-7-9-19/h5-9,16-18,20H,10-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.284 kcal/mol

Physical Properties
Molecular Weight: 419.569 g/mol	logS: -6.46988	SlogP: 5.30454	Reactive groups: 0

Topological Properties
Globularity: 0.0797886	Sterimol/B1: 2.00163	Sterimol/B2: 4.02932	Sterimol/B3: 4.41234
Sterimol/B4: 12.718	Sterimol/L: 18.1738

Surface and Volume Properties
Accessible surface: 742.793	Positive charged surface: 560.935	Negative charged surface: 178.688	Volume: 433.75
Hydrophobic surface: 661.5	Hydrophilic surface: 81.293

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.