MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03823992

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(N(Cc1ccccc1)CC)c1cc2[nH]c(nc2cc1)C

InChI:

InChI=1/C18H19N3O/c1-3-21(12-14-7-5-4-6-8-14)18(22)15-9-10-16-17(11-15)20-13(2)19-16/h4-11H,3,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0155 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -3.93212	SlogP: 3.80002	Reactive groups: 0

Topological Properties
Globularity: 0.0730257	Sterimol/B1: 2.16873	Sterimol/B2: 3.20957	Sterimol/B3: 4.41759
Sterimol/B4: 7.64344	Sterimol/L: 16.3638

Surface and Volume Properties
Accessible surface: 534.797	Positive charged surface: 330.81	Negative charged surface: 203.986	Volume: 296.375
Hydrophobic surface: 441.355	Hydrophilic surface: 93.442

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.