MMsINC Database Search


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MMsINC code: MMs02151375

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

o1c2nc-3c(CCc4c-3cccc4)c(c2c(N)c1C(OCC)=O)-c1cccnc1

InChI:

InChI=1/C23H19N3O3/c1-2-28-23(27)21-19(24)18-17(14-7-5-11-25-12-14)16-10-9-13-6-3-4-8-15(13)20(16)26-22(18)29-21/h3-8,11-12H,2,9-10,24H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.419 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -7.01508	SlogP: 4.41424	Reactive groups: 0

Topological Properties
Globularity: 0.0343722	Sterimol/B1: 3.17579	Sterimol/B2: 3.70901	Sterimol/B3: 4.12726
Sterimol/B4: 10.4002	Sterimol/L: 17.1014

Surface and Volume Properties
Accessible surface: 634.246	Positive charged surface: 426.956	Negative charged surface: 196.403	Volume: 359
Hydrophobic surface: 486.155	Hydrophilic surface: 148.091

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.