MMsINC Database Search


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MMsINC code: MMs01693596

Type: Neutral
Formula: C₂₃H₁₇N₃O₃

SMILES:

o1c2c(cccc2)c(COc2ccccc2)c1C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H17N3O3/c27-22(26-23-24-18-11-5-6-12-19(18)25-23)21-17(14-28-15-8-2-1-3-9-15)16-10-4-7-13-20(16)29-21/h1-13H,14H2,(H2,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7029 kcal/mol

Physical Properties
Molecular Weight: 383.407 g/mol	logS: -7.79284	SlogP: 5.4068	Reactive groups: 0

Topological Properties
Globularity: 0.0421016	Sterimol/B1: 2.55599	Sterimol/B2: 3.59192	Sterimol/B3: 3.85248
Sterimol/B4: 12.0596	Sterimol/L: 17.6002

Surface and Volume Properties
Accessible surface: 670.592	Positive charged surface: 374.495	Negative charged surface: 290.393	Volume: 355.5
Hydrophobic surface: 561.901	Hydrophilic surface: 108.691

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.