MMsINC Database Search


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MMsINC code: MMs00515708

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(C)c1ccccc1-c1cc(nc(N(C(=O)C)C(=O)C)c1C#N)CC(C)C

InChI:

InChI=1/C21H23N3O3/c1-13(2)10-16-11-18(17-8-6-7-9-20(17)27-5)19(12-22)21(23-16)24(14(3)25)15(4)26/h6-9,11,13H,10H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.077 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -5.30942	SlogP: 3.72675	Reactive groups: 0

Topological Properties
Globularity: 0.235422	Sterimol/B1: 4.49091	Sterimol/B2: 4.80472	Sterimol/B3: 4.885
Sterimol/B4: 7.57119	Sterimol/L: 13.994

Surface and Volume Properties
Accessible surface: 617.574	Positive charged surface: 385.907	Negative charged surface: 230.271	Volume: 358
Hydrophobic surface: 484.478	Hydrophilic surface: 133.096

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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Ions/Tautomers related molecules: no related molecules available.