MMsINC Database Search


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MMsINC code: MMs02985347

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O=C(NCCc1ccccc1)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C23H19N3O/c27-23(25-15-10-17-6-2-1-3-7-17)20-16-22(18-11-13-24-14-12-18)26-21-9-5-4-8-19(20)21/h1-9,11-14,16H,10,15H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.633 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -5.08596	SlogP: 4.26927	Reactive groups: 0

Topological Properties
Globularity: 0.0312206	Sterimol/B1: 3.6022	Sterimol/B2: 3.67169	Sterimol/B3: 6.57227
Sterimol/B4: 6.95959	Sterimol/L: 18.0296

Surface and Volume Properties
Accessible surface: 649.975	Positive charged surface: 389.333	Negative charged surface: 248.45	Volume: 352
Hydrophobic surface: 578.739	Hydrophilic surface: 71.236

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.