MMsINC Database Search


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MMsINC code: MMs01975310

Type: Neutral
Formula: C₁₉H₂₁N₃

SMILES:

n1c(nc2c(cccc2)c1NC(C)(C)C)-c1cc(ccc1)C

InChI:

InChI=1/C19H21N3/c1-13-8-7-9-14(12-13)17-20-16-11-6-5-10-15(16)18(21-17)22-19(2,3)4/h5-12H,1-4H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6212 kcal/mol

Physical Properties
Molecular Weight: 291.398 g/mol	logS: -6.38335	SlogP: 4.81562	Reactive groups: 0

Topological Properties
Globularity: 0.0481441	Sterimol/B1: 3.62229	Sterimol/B2: 3.62633	Sterimol/B3: 5.47304
Sterimol/B4: 6.61732	Sterimol/L: 14.0956

Surface and Volume Properties
Accessible surface: 548.847	Positive charged surface: 324.764	Negative charged surface: 213.462	Volume: 309.125
Hydrophobic surface: 469.992	Hydrophilic surface: 78.855

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.