MMsINC Database Search


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MMsINC code: MMs02634468

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C1N(c2ccccc2)C(=Nc2c1cccc2)N(CC)CC

InChI:

InChI=1/C18H19N3O/c1-3-20(4-2)18-19-16-13-9-8-12-15(16)17(22)21(18)14-10-6-5-7-11-14/h5-13H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0216 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.29897	SlogP: 3.6763	Reactive groups: 0

Topological Properties
Globularity: 0.205598	Sterimol/B1: 2.15541	Sterimol/B2: 2.73695	Sterimol/B3: 5.78423
Sterimol/B4: 7.82362	Sterimol/L: 13.741

Surface and Volume Properties
Accessible surface: 512.582	Positive charged surface: 321.48	Negative charged surface: 191.102	Volume: 296.375
Hydrophobic surface: 430.982	Hydrophilic surface: 81.6

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.