MMsINC Database Search


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MMsINC code: MMs02227268

Type: Neutral
Formula: C₁₈H₁₇N₃

SMILES:

n1nc(C)c(N(C)c2ccccc2)cc1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.718 kcal/mol

Physical Properties
Molecular Weight: 275.355 g/mol	logS: -4.5794	SlogP: 4.21992	Reactive groups: 0

Topological Properties
Globularity: 0.144156	Sterimol/B1: 2.2107	Sterimol/B2: 3.66382	Sterimol/B3: 4.93387
Sterimol/B4: 7.18812	Sterimol/L: 14.9108

Surface and Volume Properties
Accessible surface: 520.049	Positive charged surface: 295.212	Negative charged surface: 219.368	Volume: 283.125
Hydrophobic surface: 479.795	Hydrophilic surface: 40.254

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.