MMsINC Database Search


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

AURORAFEINCHEMIE-ZINC01716726

MMsINC code: MMs00448862

Type: Tautomer
Formula: C₁₁H₁₇N

SMILES:

N(Cc1ccccc1)(CC)CC

InChI:

InChI=1/C11H17N/c1-3-12(4-2)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3216 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.264 g/mol	logS: -1.91075	SlogP: 2.7948	Reactive groups: 0

Topological Properties
Globularity: 0.159614	Sterimol/B1: 2.41704	Sterimol/B2: 2.57498	Sterimol/B3: 4.55326
Sterimol/B4: 6.08291	Sterimol/L: 11.3494

Surface and Volume Properties
Accessible surface: 397.287	Positive charged surface: 269.004	Negative charged surface: 128.284	Volume: 192.625
Hydrophobic surface: 347.818	Hydrophilic surface: 49.469

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

search links for this molecule:

Parent related molecule:

MMs00448861
AURORAFEINCHEMIE-ZINC01716726