MMsINC Database Search


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MMsINC code: MMs03211429

Type: Neutral
Formula: C₁₇H₂₁N₃

SMILES:

N(CC)(CC)c1ccc(N=Nc2cc(ccc2)C)cc1

InChI:

InChI=1/C17H21N3/c1-4-20(5-2)17-11-9-15(10-12-17)18-19-16-8-6-7-14(3)13-16/h6-13H,4-5H2,1-3H3/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3895 kcal/mol

Physical Properties
Molecular Weight: 267.376 g/mol	logS: -4.33343	SlogP: 5.25662	Reactive groups: 0

Topological Properties
Globularity: 0.024959	Sterimol/B1: 2.12803	Sterimol/B2: 2.49334	Sterimol/B3: 4.24318
Sterimol/B4: 6.58994	Sterimol/L: 16.8102

Surface and Volume Properties
Accessible surface: 553.763	Positive charged surface: 350.796	Negative charged surface: 202.967	Volume: 290
Hydrophobic surface: 496.589	Hydrophilic surface: 57.174

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.