MMsINC Database Search


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MMsINC code: MMs00323376

Type: Tautomer
Formula: C₁₇H₁₈N₂

SMILES:

[nH]1cc(c2c1cccc2)CNCCc1ccccc1

InChI:

InChI=1/C17H18N2/c1-2-6-14(7-3-1)10-11-18-12-15-13-19-17-9-5-4-8-16(15)17/h1-9,13,18-19H,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9847 kcal/mol

Physical Properties
Molecular Weight: 250.345 g/mol	logS: -3.24465	SlogP: 3.76657	Reactive groups: 0

Topological Properties
Globularity: 0.0304888	Sterimol/B1: 2.99118	Sterimol/B2: 3.4151	Sterimol/B3: 4.34774
Sterimol/B4: 5.06623	Sterimol/L: 16.7814

Surface and Volume Properties
Accessible surface: 527.656	Positive charged surface: 321.704	Negative charged surface: 201.139	Volume: 269.25
Hydrophobic surface: 459.435	Hydrophilic surface: 68.221

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00323375
ASINEX-ZINC04298693