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ASINEX-ZINC00185131

MMsINC code: MMs00087470

Type: Tautomer
Formula: C₁₂H₁₈N₂

SMILES:

N(CCN1CCc2c1cccc2)(C)C

InChI:

InChI=1/C12H18N2/c1-13(2)9-10-14-8-7-11-5-3-4-6-12(11)14/h3-6H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.309 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 190.29 g/mol	logS: -1.39405	SlogP: 1.61067	Reactive groups: 0

Topological Properties
Globularity: 0.0822583	Sterimol/B1: 2.46856	Sterimol/B2: 3.35739	Sterimol/B3: 3.50466
Sterimol/B4: 6.01655	Sterimol/L: 11.6982

Surface and Volume Properties
Accessible surface: 417.425	Positive charged surface: 336.442	Negative charged surface: 80.983	Volume: 212.375
Hydrophobic surface: 397.037	Hydrophilic surface: 20.388

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs00087469
ASINEX-ZINC00185131