MMsINC Database Search


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

MMsINC code: MMs02343696

Type: Neutral
Formula: C₁₂H₁₈ClNO

SMILES:

ClCCN(Cc1ccc(OC)cc1)CC

InChI:

InChI=1/C12H18ClNO/c1-3-14(9-8-13)10-11-4-6-12(15-2)7-5-11/h4-7H,3,8-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6499 kcal/mol

Physical Properties
Molecular Weight: 227.735 g/mol	logS: -2.3992	SlogP: 3.0223	Reactive groups: 1

Topological Properties
Globularity: 0.0960627	Sterimol/B1: 2.20174	Sterimol/B2: 3.20993	Sterimol/B3: 3.70503
Sterimol/B4: 7.69455	Sterimol/L: 13.8102

Surface and Volume Properties
Accessible surface: 468.997	Positive charged surface: 304.63	Negative charged surface: 164.366	Volume: 233.75
Hydrophobic surface: 356.232	Hydrophilic surface: 112.765

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02343697
NCID-ZINC01718318