MMsINC Database Search


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MMsINC code: MMs01917314

Type: Neutral
Formula: C₂₄H₂₆N₄O₃

SMILES:

O(C(=O)c1c2nc3c(nc2n(CCCOC(C)C)c1N)cccc3)Cc1ccccc1

InChI:

InChI=1/C24H26N4O3/c1-16(2)30-14-8-13-28-22(25)20(24(29)31-15-17-9-4-3-5-10-17)21-23(28)27-19-12-7-6-11-18(19)26-21/h3-7,9-12,16H,8,13-15,25H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.099 kcal/mol

Physical Properties
Molecular Weight: 418.497 g/mol	logS: -5.72701	SlogP: 4.8716	Reactive groups: 0

Topological Properties
Globularity: 0.119942	Sterimol/B1: 3.5664	Sterimol/B2: 4.3162	Sterimol/B3: 4.68303
Sterimol/B4: 11.6516	Sterimol/L: 17.6403

Surface and Volume Properties
Accessible surface: 773.717	Positive charged surface: 483.797	Negative charged surface: 289.92	Volume: 408.75
Hydrophobic surface: 598.875	Hydrophilic surface: 174.842

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

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Ions/Tautomers related molecules: no related molecules available.