MMsINC Database Search


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MMsINC code: MMs01205383

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(NCC)c1c(n(nc1C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C19H19N3O/c1-3-20-19(23)17-14(2)21-22(16-12-8-5-9-13-16)18(17)15-10-6-4-7-11-15/h4-13H,3H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7334 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.7207	SlogP: 3.59742	Reactive groups: 0

Topological Properties
Globularity: 0.080277	Sterimol/B1: 2.21509	Sterimol/B2: 4.81228	Sterimol/B3: 5.82188
Sterimol/B4: 6.60518	Sterimol/L: 15.4066

Surface and Volume Properties
Accessible surface: 562.833	Positive charged surface: 329.532	Negative charged surface: 233.302	Volume: 308.5
Hydrophobic surface: 488.869	Hydrophilic surface: 73.964

Pharmacophoric Properties
Hydrogen bond donors: 1	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.