MMsINC Database Search


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MMsINC code: MMs02947345

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O=C(NC(C)c1ccncc1)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C23H19N3O/c1-16(17-11-13-24-14-12-17)25-23(27)20-15-22(18-7-3-2-4-8-18)26-21-10-6-5-9-19(20)21/h2-16H,1H3,(H,25,27)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.454 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -5.3517	SlogP: 4.8833	Reactive groups: 0

Topological Properties
Globularity: 0.0440343	Sterimol/B1: 2.18631	Sterimol/B2: 5.04674	Sterimol/B3: 5.53625
Sterimol/B4: 8.54731	Sterimol/L: 15.2731

Surface and Volume Properties
Accessible surface: 637.964	Positive charged surface: 370.074	Negative charged surface: 255.821	Volume: 352.375
Hydrophobic surface: 555.586	Hydrophilic surface: 82.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.