MMsINC Database Search


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MMsINC code: MMs02716461

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O(C)c1ccccc1NC(=O)c1cnn(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H19N3O2/c1-28-21-15-9-8-14-20(21)25-23(27)19-16-24-26(18-12-6-3-7-13-18)22(19)17-10-4-2-5-11-17/h2-16H,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.968 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -5.95434	SlogP: 4.8002	Reactive groups: 0

Topological Properties
Globularity: 0.0433196	Sterimol/B1: 2.30915	Sterimol/B2: 2.50119	Sterimol/B3: 4.16405
Sterimol/B4: 8.56276	Sterimol/L: 17.2134

Surface and Volume Properties
Accessible surface: 636.139	Positive charged surface: 398.134	Negative charged surface: 238.005	Volume: 358.75
Hydrophobic surface: 592.308	Hydrophilic surface: 43.831

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.