MMsINC Database Search


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MMsINC code: MMs00051290

Type: Tautomer
Formula: C₁₆H₁₈N₂

SMILES:

N1CCN(CC1)c1ccccc1-c1ccccc1

InChI:

InChI=1/C16H18N2/c1-2-6-14(7-3-1)15-8-4-5-9-16(15)18-12-10-17-11-13-18/h1-9,17H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.626 kcal/mol

Physical Properties
Molecular Weight: 238.334 g/mol	logS: -3.65445	SlogP: 2.7632	Reactive groups: 0

Topological Properties
Globularity: 0.21243	Sterimol/B1: 2.46218	Sterimol/B2: 3.38351	Sterimol/B3: 3.97527
Sterimol/B4: 8.81499	Sterimol/L: 11.236

Surface and Volume Properties
Accessible surface: 463.243	Positive charged surface: 317.685	Negative charged surface: 142.417	Volume: 252.875
Hydrophobic surface: 420.902	Hydrophilic surface: 42.341

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

search links for this molecule:

Parent related molecule:

MMs00051289
APOLLO-ZINC02243427