MMsINC Database Search


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MMsINC code: MMs00637643

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)NCc1cccnc1

InChI:

InChI=1/C21H19N3O3/c1-27-17-10-8-16(9-11-17)20(25)24-19-7-3-2-6-18(19)21(26)23-14-15-5-4-12-22-13-15/h2-13H,14H2,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.585 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -4.06114	SlogP: 3.5389	Reactive groups: 0

Topological Properties
Globularity: 0.0335045	Sterimol/B1: 2.11831	Sterimol/B2: 3.06651	Sterimol/B3: 4.15755
Sterimol/B4: 10.4584	Sterimol/L: 18.3149

Surface and Volume Properties
Accessible surface: 645.369	Positive charged surface: 425.278	Negative charged surface: 220.091	Volume: 346
Hydrophobic surface: 551.044	Hydrophilic surface: 94.325

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.