MMsINC Database Search


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MMsINC code: MMs01062605

Type: Neutral
Formula: C₂₃H₁₇N₃O₃

SMILES:

O=C1N(C(=O)c2c1cc(cc2)C(=O)N1CCc2c(C1)cccc2)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.123 kcal/mol

Physical Properties
Molecular Weight: 383.407 g/mol	logS: -4.80362	SlogP: 3.34707	Reactive groups: 0

Topological Properties
Globularity: 0.0546845	Sterimol/B1: 2.24884	Sterimol/B2: 2.81741	Sterimol/B3: 4.97627
Sterimol/B4: 8.06825	Sterimol/L: 17.8079

Surface and Volume Properties
Accessible surface: 615.996	Positive charged surface: 364.304	Negative charged surface: 251.692	Volume: 351.875
Hydrophobic surface: 496.235	Hydrophilic surface: 119.761

Pharmacophoric Properties
Hydrogen bond donors: 0	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.