MMsINC Database Search


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MMsINC code: MMs00860952

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(C)c1ccccc1-n1cc2N(C)C(=O)N(C)C(=O)c2c1-c1ccc(cc1)C

InChI:

InChI=1/C22H21N3O3/c1-14-9-11-15(12-10-14)20-19-17(23(2)22(27)24(3)21(19)26)13-25(20)16-7-5-6-8-18(16)28-4/h5-13H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7996 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.80649	SlogP: 4.10312	Reactive groups: 0

Topological Properties
Globularity: 0.164772	Sterimol/B1: 2.42922	Sterimol/B2: 3.33222	Sterimol/B3: 5.68483
Sterimol/B4: 9.4184	Sterimol/L: 13.6824

Surface and Volume Properties
Accessible surface: 614.249	Positive charged surface: 447.645	Negative charged surface: 166.603	Volume: 361.125
Hydrophobic surface: 540.603	Hydrophilic surface: 73.646

Pharmacophoric Properties
Hydrogen bond donors: 0	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.