MMsINC Database Search


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MMsINC code: MMs01273919

Type: Tautomer
Formula: C₂₃H₂₆N₄O₃

SMILES:

O(C)c1ccccc1N1CCN(CC1)CC1=Nc2c(cccc2)C(=O)N1CC(=O)C

InChI:

InChI=1/C23H26N4O3/c1-17(28)15-27-22(24-19-8-4-3-7-18(19)23(27)29)16-25-11-13-26(14-12-25)20-9-5-6-10-21(20)30-2/h3-10H,11-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.967 kcal/mol

Physical Properties
Molecular Weight: 406.486 g/mol	logS: -4.24303	SlogP: 2.5922	Reactive groups: 1

Topological Properties
Globularity: 0.0772707	Sterimol/B1: 2.00163	Sterimol/B2: 3.55112	Sterimol/B3: 4.56264
Sterimol/B4: 11.0103	Sterimol/L: 16.6449

Surface and Volume Properties
Accessible surface: 685.617	Positive charged surface: 474.971	Negative charged surface: 210.646	Volume: 394.25
Hydrophobic surface: 596.954	Hydrophilic surface: 88.663

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs01273918
ENAMINE-ZINC02648754