MMsINC Database Search


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MMsINC code: MMs00090261

Type: Neutral
Formula: C₁₇H₁₈N₂

SMILES:

N=1c2c(CCCC=1NCc1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0027 kcal/mol

Physical Properties
Molecular Weight: 250.345 g/mol	logS: -3.7172	SlogP: 4.10907	Reactive groups: 0

Topological Properties
Globularity: 0.0642407	Sterimol/B1: 3.60918	Sterimol/B2: 3.69136	Sterimol/B3: 5.00281
Sterimol/B4: 5.01789	Sterimol/L: 15.7593

Surface and Volume Properties
Accessible surface: 511.437	Positive charged surface: 321.317	Negative charged surface: 190.12	Volume: 264.375
Hydrophobic surface: 486.643	Hydrophilic surface: 24.794

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.