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IBS-ZINC01252167

MMsINC code: MMs01764325

Type: Tautomer
Formula: C₁₁H₁₃N

SMILES:

N(CC#Cc1ccccc1)(C)C

InChI:

InChI=1/C11H13N/c1-12(2)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7853 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 159.232 g/mol	logS: -2.18457	SlogP: 1.59971	Reactive groups: 0

Topological Properties
Globularity: 0.0682344	Sterimol/B1: 2.35377	Sterimol/B2: 3.06836	Sterimol/B3: 4.23055
Sterimol/B4: 4.68178	Sterimol/L: 13.4358

Surface and Volume Properties
Accessible surface: 407.801	Positive charged surface: 289.064	Negative charged surface: 118.737	Volume: 184.875
Hydrophobic surface: 380.795	Hydrophilic surface: 27.006

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:

MMs01764324
IBS-ZINC01252167