MMsINC Database Search


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MMsINC code: MMs02613417

Type: Neutral
Formula: C₂₁H₁₈N₆

SMILES:

n1c(cc(nc1-c1ncccc1)NCc1ncc(cn1)C)-c1ccccc1

InChI:

InChI=1/C21H18N6/c1-15-12-23-20(24-13-15)14-25-19-11-18(16-7-3-2-4-8-16)26-21(27-19)17-9-5-6-10-22-17/h2-13H,14H2,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3132 kcal/mol

Physical Properties
Molecular Weight: 354.417 g/mol	logS: -4.85001	SlogP: 4.18252	Reactive groups: 0

Topological Properties
Globularity: 0.02162	Sterimol/B1: 3.62169	Sterimol/B2: 3.62267	Sterimol/B3: 6.95029
Sterimol/B4: 7.59404	Sterimol/L: 17.2558

Surface and Volume Properties
Accessible surface: 658.061	Positive charged surface: 431.465	Negative charged surface: 221.032	Volume: 350.375
Hydrophobic surface: 548.737	Hydrophilic surface: 109.324

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.