MMsINC Database Search


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MMsINC code: MMs03407859

Type: Neutral
Formula: C₂₃H₁₇N₃O₂

SMILES:

O=C1NC(=O)c2c1c1c3c(n(c1c1[nH]c4c(c12)cccc4)C(C)C)cccc3

InChI:

InChI=1/C23H17N3O2/c1-11(2)26-15-10-6-4-8-13(15)17-19-18(22(27)25-23(19)28)16-12-7-3-5-9-14(12)24-20(16)21(17)26/h3-11,24H,1-2H3,(H,25,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.162 kcal/mol

Physical Properties
Molecular Weight: 367.408 g/mol	logS: -6.86231	SlogP: 4.989	Reactive groups: 0

Topological Properties
Globularity: 0.0371018	Sterimol/B1: 2.37321	Sterimol/B2: 2.57527	Sterimol/B3: 4.87599
Sterimol/B4: 9.32551	Sterimol/L: 15.5989

Surface and Volume Properties
Accessible surface: 566.716	Positive charged surface: 301.068	Negative charged surface: 243.15	Volume: 344.375
Hydrophobic surface: 407.109	Hydrophilic surface: 159.607

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.