MMsINC Database Search


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MMsINC code: MMs01652988

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O1CCN(\N=C\c2c3c([nH]c2-c2ccccc2)cccc3)CC1

InChI:

InChI=1/C19H19N3O/c1-2-6-15(7-3-1)19-17(14-20-22-10-12-23-13-11-22)16-8-4-5-9-18(16)21-19/h1-9,14,21H,10-13H2/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.353 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.23519	SlogP: 3.501	Reactive groups: 0

Topological Properties
Globularity: 0.0691733	Sterimol/B1: 2.55389	Sterimol/B2: 3.13723	Sterimol/B3: 3.22947
Sterimol/B4: 11.2696	Sterimol/L: 13.0247

Surface and Volume Properties
Accessible surface: 568.3	Positive charged surface: 370.089	Negative charged surface: 191.965	Volume: 306.875
Hydrophobic surface: 517.423	Hydrophilic surface: 50.877

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.