MMsINC Database Search


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MMsINC code: MMs02794738

Type: Neutral
Formula: C₁₉H₁₉N₃

SMILES:

n1cnc(Nc2c(cc(cc2C)C)C)cc1-c1ccccc1

InChI:

InChI=1/C19H19N3/c1-13-9-14(2)19(15(3)10-13)22-18-11-17(20-12-21-18)16-7-5-4-6-8-16/h4-12H,1-3H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2039 kcal/mol

Physical Properties
Molecular Weight: 289.382 g/mol	logS: -5.40936	SlogP: 4.81246	Reactive groups: 0

Topological Properties
Globularity: 0.17937	Sterimol/B1: 2.33381	Sterimol/B2: 4.08166	Sterimol/B3: 5.00051
Sterimol/B4: 8.44571	Sterimol/L: 14.3463

Surface and Volume Properties
Accessible surface: 546.774	Positive charged surface: 336.968	Negative charged surface: 204.766	Volume: 302.875
Hydrophobic surface: 467.838	Hydrophilic surface: 78.936

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.