MMsINC Database Search


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MMsINC code: MMs00312192

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1ccc(cc1)C(=O)NCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9145 kcal/mol

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

Topological Properties
Globularity: 0.0208663	Sterimol/B1: 2.83111	Sterimol/B2: 3.15762	Sterimol/B3: 3.93733
Sterimol/B4: 7.7188	Sterimol/L: 19.8052

Surface and Volume Properties
Accessible surface: 656.504	Positive charged surface: 427.394	Negative charged surface: 229.11	Volume: 349.375
Hydrophobic surface: 544.85	Hydrophilic surface: 111.654

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.