MMsINC Database Search


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MMsINC code: MMs03382280

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O(C(n1nnc2c1cccc2)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C20H17N3O/c1-3-9-16(10-4-1)15-24-20(17-11-5-2-6-12-17)23-19-14-8-7-13-18(19)21-22-23/h1-14,20H,15H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5086 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -4.60984	SlogP: 4.5569	Reactive groups: 0

Topological Properties
Globularity: 0.122215	Sterimol/B1: 3.45006	Sterimol/B2: 3.81389	Sterimol/B3: 3.89841
Sterimol/B4: 8.60018	Sterimol/L: 15.5525

Surface and Volume Properties
Accessible surface: 580.157	Positive charged surface: 301.325	Negative charged surface: 278.832	Volume: 315.25
Hydrophobic surface: 519.765	Hydrophilic surface: 60.392

Pharmacophoric Properties
Hydrogen bond donors: 0	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.