MMsINC Database Search


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MMsINC code: MMs02097968

Type: Neutral
Formula: C₁₇H₁₉N₃

SMILES:

n1c2c(n(c1)Cc1cc(ccc1)C)cc(C)c(C)c2N

InChI:

InChI=1/C17H19N3/c1-11-5-4-6-14(7-11)9-20-10-19-17-15(20)8-12(2)13(3)16(17)18/h4-8,10H,9,18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3426 kcal/mol

Physical Properties
Molecular Weight: 265.36 g/mol	logS: -4.29568	SlogP: 3.85846	Reactive groups: 0

Topological Properties
Globularity: 0.111739	Sterimol/B1: 1.969	Sterimol/B2: 2.66209	Sterimol/B3: 4.48164
Sterimol/B4: 7.99898	Sterimol/L: 13.1924

Surface and Volume Properties
Accessible surface: 503.617	Positive charged surface: 327.725	Negative charged surface: 175.892	Volume: 277.625
Hydrophobic surface: 420.443	Hydrophilic surface: 83.174

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.