MMsINC Database Search


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MMsINC code: MMs02654221

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C(N1CCCC1)c1n(nc(c1)-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7536 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -4.67941	SlogP: 3.7753	Reactive groups: 0

Topological Properties
Globularity: 0.0526837	Sterimol/B1: 2.98459	Sterimol/B2: 3.4751	Sterimol/B3: 6.10379
Sterimol/B4: 7.19678	Sterimol/L: 13.9285

Surface and Volume Properties
Accessible surface: 580.652	Positive charged surface: 357.049	Negative charged surface: 223.603	Volume: 316.125
Hydrophobic surface: 539.442	Hydrophilic surface: 41.21

Pharmacophoric Properties
Hydrogen bond donors: 0	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.