MMsINC Database Search


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MMsINC code: MMs03172885

Type: Neutral
Formula: C₁₇H₁₇N₃

SMILES:

n1c2cc(ccc2cc(C)c1NCc1ccncc1)C

InChI:

InChI=1/C17H17N3/c1-12-3-4-15-10-13(2)17(20-16(15)9-12)19-11-14-5-7-18-8-6-14/h3-10H,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6053 kcal/mol

Physical Properties
Molecular Weight: 263.344 g/mol	logS: -3.22529	SlogP: 4.12514	Reactive groups: 0

Topological Properties
Globularity: 0.052709	Sterimol/B1: 2.31856	Sterimol/B2: 3.62088	Sterimol/B3: 3.62393
Sterimol/B4: 7.76534	Sterimol/L: 15.6941

Surface and Volume Properties
Accessible surface: 526.625	Positive charged surface: 353.929	Negative charged surface: 167.385	Volume: 274.25
Hydrophobic surface: 481.545	Hydrophilic surface: 45.08

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.