MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

ASINEX-ZINC04992648

MMsINC code: MMs00424776

Type: Tautomer
Formula: C₁₁H₁₅N

SMILES:

N(CC1CC1)Cc1ccccc1

InChI:

InChI=1/C11H15N/c1-2-4-10(5-3-1)8-12-9-11-6-7-11/h1-5,11-12H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1757 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 161.248 g/mol	logS: -1.75409	SlogP: 2.4526	Reactive groups: 0

Topological Properties
Globularity: 0.0756063	Sterimol/B1: 2.43927	Sterimol/B2: 3.58477	Sterimol/B3: 3.84448
Sterimol/B4: 3.88622	Sterimol/L: 13.329

Surface and Volume Properties
Accessible surface: 411.249	Positive charged surface: 267.642	Negative charged surface: 143.607	Volume: 187.625
Hydrophobic surface: 343.669	Hydrophilic surface: 67.58

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:

MMs00424775
ASINEX-ZINC04992648