MMsINC Database Search


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

MMsINC code: MMs02347878

Type: Neutral
Formula: C₁₅H₂₂Cl₂N₂O

SMILES:

ClCCN(CCCl)c1ccc(cc1)CCC(=O)N(C)C

InChI:

InChI=1/C15H22Cl2N2O/c1-18(2)15(20)8-5-13-3-6-14(7-4-13)19(11-9-16)12-10-17/h3-4,6-7H,5,8-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4518 kcal/mol

Physical Properties
Molecular Weight: 317.26 g/mol	logS: -2.82638	SlogP: 2.99137	Reactive groups: 1

Topological Properties
Globularity: 0.0689549	Sterimol/B1: 3.64187	Sterimol/B2: 3.8509	Sterimol/B3: 5.05222
Sterimol/B4: 6.00765	Sterimol/L: 16.5236

Surface and Volume Properties
Accessible surface: 586.492	Positive charged surface: 365.353	Negative charged surface: 221.139	Volume: 305.125
Hydrophobic surface: 400.188	Hydrophilic surface: 186.304

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: no related molecules available.