MMsINC Database Search


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MMsINC code: MMs00113413

Type: Neutral
Formula: C₁₈H₁₇N₃

SMILES:

n1c(cc(nc1-c1ccccc1)N(C)C)-c1ccccc1

InChI:

InChI=1/C18H17N3/c1-21(2)17-13-16(14-9-5-3-6-10-14)19-18(20-17)15-11-7-4-8-12-15/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7627 kcal/mol

Physical Properties
Molecular Weight: 275.355 g/mol	logS: -5.60725	SlogP: 3.8766	Reactive groups: 0

Topological Properties
Globularity: 0.00846296	Sterimol/B1: 2.11364	Sterimol/B2: 2.43774	Sterimol/B3: 2.63046
Sterimol/B4: 9.68783	Sterimol/L: 14.529

Surface and Volume Properties
Accessible surface: 527.28	Positive charged surface: 329.728	Negative charged surface: 187.422	Volume: 284.25
Hydrophobic surface: 496.224	Hydrophilic surface: 31.056

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.