MMsINC Database Search


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MMsINC code: MMs02614203

Type: Neutral
Formula: C₁₉H₁₈N₄

SMILES:

n1c(cc(nc1C)NCC=C)-c1cc(cnc1)-c1ccccc1

InChI:

InChI=1/C19H18N4/c1-3-9-21-19-11-18(22-14(2)23-19)17-10-16(12-20-13-17)15-7-5-4-6-8-15/h3-8,10-13H,1,9H2,2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8402 kcal/mol

Physical Properties
Molecular Weight: 302.381 g/mol	logS: -4.4474	SlogP: 4.11192	Reactive groups: 0

Topological Properties
Globularity: 0.00949238	Sterimol/B1: 2.04451	Sterimol/B2: 2.67771	Sterimol/B3: 2.79257
Sterimol/B4: 8.71025	Sterimol/L: 18.7205

Surface and Volume Properties
Accessible surface: 587.051	Positive charged surface: 352.528	Negative charged surface: 218.31	Volume: 307.75
Hydrophobic surface: 447.873	Hydrophilic surface: 139.178

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.