MMsINC Database Search


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MMsINC code: MMs00654506

Type: Neutral
Formula: C₂₄H₁₉N₃O

SMILES:

O=C1C=C(CC(C1n1nnc2c1cccc2)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H19N3O/c28-23-16-19(17-9-3-1-4-10-17)15-20(18-11-5-2-6-12-18)24(23)27-22-14-8-7-13-21(22)25-26-27/h1-14,16,20,24H,15H2/t20-,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9265 kcal/mol

Physical Properties
Molecular Weight: 365.436 g/mol	logS: -5.40002	SlogP: 4.9081	Reactive groups: 1

Topological Properties
Globularity: 0.113375	Sterimol/B1: 2.30885	Sterimol/B2: 3.52845	Sterimol/B3: 4.65796
Sterimol/B4: 8.58026	Sterimol/L: 17.3926

Surface and Volume Properties
Accessible surface: 608.801	Positive charged surface: 323.723	Negative charged surface: 285.077	Volume: 358.375
Hydrophobic surface: 527.03	Hydrophilic surface: 81.771

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.