MMsINC Database Search


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MMsINC code: MMs02200775

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C(N\N=C\C=C\c1ccccc1)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H19N3O/c24-20(23-22-14-6-9-16-7-2-1-3-8-16)13-12-17-15-21-19-11-5-4-10-18(17)19/h1-11,14-15,21H,12-13H2,(H,23,24)/b9-6+,22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2875 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -4.27726	SlogP: 3.91587	Reactive groups: 0

Topological Properties
Globularity: 0.031784	Sterimol/B1: 3.18511	Sterimol/B2: 4.17432	Sterimol/B3: 4.5322
Sterimol/B4: 4.63466	Sterimol/L: 21.4703

Surface and Volume Properties
Accessible surface: 634.489	Positive charged surface: 361.073	Negative charged surface: 268.282	Volume: 322.5
Hydrophobic surface: 502.805	Hydrophilic surface: 131.684

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.