MMsINC Database Search


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MMsINC code: MMs01958568

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

O(CC(=O)NC(C)C)c1cc2c3c4n(c2cc1)C(=O)c1c(-c4ncc3)cccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8743 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -5.93959	SlogP: 3.7618	Reactive groups: 0

Topological Properties
Globularity: 0.0111881	Sterimol/B1: 2.11266	Sterimol/B2: 4.49124	Sterimol/B3: 5.29949
Sterimol/B4: 5.45129	Sterimol/L: 21.2172

Surface and Volume Properties
Accessible surface: 647.639	Positive charged surface: 388.684	Negative charged surface: 241.996	Volume: 360.375
Hydrophobic surface: 503.257	Hydrophilic surface: 144.382

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.