MMsINC Database Search


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MMsINC code: MMs03708152

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(C(=O)C(NC(=O)C)(Cc1c2c([nH]c1-c1ccccc1)cccc2)C#N)CC

InChI:

InChI=1/C22H21N3O3/c1-3-28-21(27)22(14-23,25-15(2)26)13-18-17-11-7-8-12-19(17)24-20(18)16-9-5-4-6-10-16/h4-12,24H,3,13H2,1-2H3,(H,25,26)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.912 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -5.39767	SlogP: 3.33895	Reactive groups: 0

Topological Properties
Globularity: 0.244835	Sterimol/B1: 2.36921	Sterimol/B2: 5.54541	Sterimol/B3: 6.43367
Sterimol/B4: 7.87616	Sterimol/L: 13.8202

Surface and Volume Properties
Accessible surface: 621.7	Positive charged surface: 387.554	Negative charged surface: 231.386	Volume: 361.5
Hydrophobic surface: 508.845	Hydrophilic surface: 112.855

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.