MMsINC Database Search


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MMsINC code: MMs02986151

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O=C(Nc1ccc(cc1)Cc1ccncc1)c1cc(NC(=O)C)c(cc1)C

InChI:

InChI=1/C22H21N3O2/c1-15-3-6-19(14-21(15)24-16(2)26)22(27)25-20-7-4-17(5-8-20)13-18-9-11-23-12-10-18/h3-12,14H,13H2,1-2H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.57 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -4.58303	SlogP: 4.19149	Reactive groups: 0

Topological Properties
Globularity: 0.0416182	Sterimol/B1: 2.89229	Sterimol/B2: 3.84367	Sterimol/B3: 4.36271
Sterimol/B4: 7.36107	Sterimol/L: 18.8512

Surface and Volume Properties
Accessible surface: 650.811	Positive charged surface: 417.471	Negative charged surface: 233.34	Volume: 356.25
Hydrophobic surface: 555.299	Hydrophilic surface: 95.512

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.