MMsINC Database Search


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MMsINC code: MMs02088249

Type: Neutral
Formula: C₂₃H₂₄N₄O₃

SMILES:

O1CCN(CC1)c1nnc(cc1)-c1ccc(NC(=O)c2ccccc2OCC)cc1

InChI:

InChI=1/C23H24N4O3/c1-2-30-21-6-4-3-5-19(21)23(28)24-18-9-7-17(8-10-18)20-11-12-22(26-25-20)27-13-15-29-16-14-27/h3-12H,2,13-16H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.802 kcal/mol

Physical Properties
Molecular Weight: 404.47 g/mol	logS: -5.39247	SlogP: 3.6312	Reactive groups: 0

Topological Properties
Globularity: 0.0127956	Sterimol/B1: 2.25634	Sterimol/B2: 2.39462	Sterimol/B3: 3.5262
Sterimol/B4: 8.77795	Sterimol/L: 21.461

Surface and Volume Properties
Accessible surface: 703.468	Positive charged surface: 468.238	Negative charged surface: 229.829	Volume: 391.25
Hydrophobic surface: 584.371	Hydrophilic surface: 119.097

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.