MMsINC Database Search


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MMsINC code: MMs01022830

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

O(C)c1ccc(N2C=C(c3c(cccc3)C2=O)C(=O)Nc2ncccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.109 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -4.75337	SlogP: 3.7302	Reactive groups: 0

Topological Properties
Globularity: 0.0393905	Sterimol/B1: 2.61122	Sterimol/B2: 4.0767	Sterimol/B3: 4.4598
Sterimol/B4: 10.2157	Sterimol/L: 17.1424

Surface and Volume Properties
Accessible surface: 623.787	Positive charged surface: 384.294	Negative charged surface: 239.493	Volume: 346.625
Hydrophobic surface: 529.208	Hydrophilic surface: 94.579

Pharmacophoric Properties
Hydrogen bond donors: 1	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.