MMsINC Database Search


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MMsINC code: MMs00909592

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O(CC)c1ccc(NC(=O)c2ccccc2NC(=O)c2cccnc2)cc1

InChI:

InChI=1/C21H19N3O3/c1-2-27-17-11-9-16(10-12-17)23-21(26)18-7-3-4-8-19(18)24-20(25)15-6-5-13-22-14-15/h3-14H,2H2,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.606 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -4.44431	SlogP: 3.9849	Reactive groups: 0

Topological Properties
Globularity: 0.0280404	Sterimol/B1: 2.69378	Sterimol/B2: 3.45048	Sterimol/B3: 5.62507
Sterimol/B4: 8.58237	Sterimol/L: 16.5342

Surface and Volume Properties
Accessible surface: 643.885	Positive charged surface: 408.634	Negative charged surface: 235.251	Volume: 346.25
Hydrophobic surface: 539.819	Hydrophilic surface: 104.066

Pharmacophoric Properties
Hydrogen bond donors: 2	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.