MMsINC Database Search


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MMsINC code: MMs00680134

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

O(C(=O)C)c1cc(ccc1)C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H17N3O3/c1-14(26)28-18-6-4-5-16(13-18)22(27)23-17-11-9-15(10-12-17)21-24-19-7-2-3-8-20(19)25-21/h2-13H,1H3,(H,23,27)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6368 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -6.81375	SlogP: 4.4075	Reactive groups: 0

Topological Properties
Globularity: 0.0182628	Sterimol/B1: 2.41858	Sterimol/B2: 2.54487	Sterimol/B3: 3.91864
Sterimol/B4: 7.2223	Sterimol/L: 21.864

Surface and Volume Properties
Accessible surface: 662.042	Positive charged surface: 362.612	Negative charged surface: 299.43	Volume: 347.5
Hydrophobic surface: 547.023	Hydrophilic surface: 115.019

Pharmacophoric Properties
Hydrogen bond donors: 3	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.