MMsINC Database Search


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MMsINC code: MMs00351346

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C(NCc1ccccc1)c1cccnc1NCc1ccccc1

InChI:

InChI=1/C20H19N3O/c24-20(23-15-17-10-5-2-6-11-17)18-12-7-13-21-19(18)22-14-16-8-3-1-4-9-16/h1-13H,14-15H2,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4576 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -3.91639	SlogP: 4.1565	Reactive groups: 0

Topological Properties
Globularity: 0.0682443	Sterimol/B1: 2.43473	Sterimol/B2: 3.60944	Sterimol/B3: 3.75602
Sterimol/B4: 9.36267	Sterimol/L: 17.061

Surface and Volume Properties
Accessible surface: 615.661	Positive charged surface: 384.223	Negative charged surface: 231.438	Volume: 322
Hydrophobic surface: 553.622	Hydrophilic surface: 62.039

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.