MMsINC Database Search


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MMsINC code: MMs00067985

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=N\NC(=O)Nc1ccccc1

InChI:

InChI=1/C21H19N3O2/c25-21(23-19-9-5-2-6-10-19)24-22-15-17-11-13-20(14-12-17)26-16-18-7-3-1-4-8-18/h1-15H,16H2,(H2,23,24,25)/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0765 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -5.25361	SlogP: 4.6876	Reactive groups: 0

Topological Properties
Globularity: 0.0241753	Sterimol/B1: 3.60645	Sterimol/B2: 3.6412	Sterimol/B3: 3.87447
Sterimol/B4: 7.1381	Sterimol/L: 21.0258

Surface and Volume Properties
Accessible surface: 656.669	Positive charged surface: 374.498	Negative charged surface: 282.171	Volume: 342.375
Hydrophobic surface: 552.567	Hydrophilic surface: 104.102

Pharmacophoric Properties
Hydrogen bond donors: 2	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.