MMsINC Database Search


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

MMsINC code: MMs02276194

Type: Neutral
Formula: C₁₅H₁₉Cl₂N₃O₂

SMILES:

ClCCN(CCCl)c1c2[nH]cc(c2ccc1)CC(N)C(O)=O

InChI:

InChI=1/C15H19Cl2N3O2/c16-4-6-20(7-5-17)13-3-1-2-11-10(9-19-14(11)13)8-12(18)15(21)22/h1-3,9,12,19H,4-8,18H2,(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.186 kcal/mol

Physical Properties
Molecular Weight: 344.242 g/mol	logS: -2.85498	SlogP: 2.40627	Reactive groups: 1

Topological Properties
Globularity: 0.163393	Sterimol/B1: 2.42391	Sterimol/B2: 4.51351	Sterimol/B3: 6.31454
Sterimol/B4: 6.66244	Sterimol/L: 15.1258

Surface and Volume Properties
Accessible surface: 564.173	Positive charged surface: 308.22	Negative charged surface: 252.865	Volume: 309.75
Hydrophobic surface: 247.24	Hydrophilic surface: 316.933

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.