MMsINC Database Search


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MMsINC code: MMs02403578

Type: Neutral
Formula: C₁₈H₂₂Cl₂N₂O

SMILES:

ClCCN(CCCl)c1ccc(Nc2cc(C)c(O)c(c2)C)cc1

InChI:

InChI=1/C18H22Cl2N2O/c1-13-11-16(12-14(2)18(13)23)21-15-3-5-17(6-4-15)22(9-7-19)10-8-20/h3-6,11-12,21,23H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.997 kcal/mol

Physical Properties
Molecular Weight: 353.293 g/mol	logS: -4.42216	SlogP: 5.03664	Reactive groups: 1

Topological Properties
Globularity: 0.0482163	Sterimol/B1: 2.25319	Sterimol/B2: 3.18125	Sterimol/B3: 4.18454
Sterimol/B4: 7.36475	Sterimol/L: 17.0842

Surface and Volume Properties
Accessible surface: 616.952	Positive charged surface: 339.272	Negative charged surface: 277.681	Volume: 336
Hydrophobic surface: 406.774	Hydrophilic surface: 210.178

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.