MMsINC Database Search


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MMsINC code: MMs02641215

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C(NC1CCCC1)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C20H19N3O/c24-20(22-15-5-1-2-6-15)17-13-19(14-9-11-21-12-10-14)23-18-8-4-3-7-16(17)18/h3-4,7-13,15H,1-2,5-6H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2626 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -4.21251	SlogP: 3.9692	Reactive groups: 0

Topological Properties
Globularity: 0.0441415	Sterimol/B1: 2.51118	Sterimol/B2: 3.49587	Sterimol/B3: 3.50971
Sterimol/B4: 11.0028	Sterimol/L: 14.724

Surface and Volume Properties
Accessible surface: 574.061	Positive charged surface: 375.302	Negative charged surface: 187.688	Volume: 314.875
Hydrophobic surface: 515.043	Hydrophilic surface: 59.018

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.