MMsINC Database Search


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

ALFAAESAR-ZINC01693775

MMsINC code: MMs00021928

Type: Tautomer
Formula: C₁₀H₁₅N

SMILES:

N(Cc1ccccc1)(CC)C

InChI:

InChI=1/C10H15N/c1-3-11(2)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6853 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 149.237 g/mol	logS: -1.58354	SlogP: 2.4047	Reactive groups: 0

Topological Properties
Globularity: 0.111874	Sterimol/B1: 2.20535	Sterimol/B2: 3.41732	Sterimol/B3: 3.87585
Sterimol/B4: 4.09444	Sterimol/L: 12.2285

Surface and Volume Properties
Accessible surface: 371.304	Positive charged surface: 265.499	Negative charged surface: 105.805	Volume: 175.125
Hydrophobic surface: 341.157	Hydrophilic surface: 30.147

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:

MMs00021927
ALFAAESAR-ZINC01693775