MMsINC Database Search


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

SIAL-ZINC03080598

MMsINC code: MMs03914924

Type: Neutral
Formula: C₁₁H₁₅N

SMILES:

N(Cc1ccccc1)(CC=C)C

InChI:

InChI=1/C11H15N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h3-8H,1,9-10H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7071 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 161.248 g/mol	logS: -1.75256	SlogP: 2.5708	Reactive groups: 0

Topological Properties
Globularity: 0.0995979	Sterimol/B1: 2.4422	Sterimol/B2: 2.51647	Sterimol/B3: 3.8229
Sterimol/B4: 4.96375	Sterimol/L: 12.954

Surface and Volume Properties
Accessible surface: 393.031	Positive charged surface: 266.719	Negative charged surface: 126.312	Volume: 188.5
Hydrophobic surface: 337.125	Hydrophilic surface: 55.906

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:

Ions/Tautomers related molecules

MMs03914925
SIAL-ZINC03080598