MMsINC Database Search


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MMsINC code: MMs03238426

Type: Neutral
Formula: C₁₅H₂₂Cl₂N₂O₂

SMILES:

ClCCN(CCCl)c1ccc(cc1)CC(N)C(OCC)=O

InChI:

InChI=1/C15H22Cl2N2O2/c1-2-21-15(20)14(18)11-12-3-5-13(6-4-12)19(9-7-16)10-8-17/h3-6,14H,2,7-11,18H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4939 kcal/mol

Physical Properties
Molecular Weight: 333.259 g/mol	logS: -3.30462	SlogP: 2.40347	Reactive groups: 1

Topological Properties
Globularity: 0.0532003	Sterimol/B1: 2.5246	Sterimol/B2: 4.4244	Sterimol/B3: 4.5864
Sterimol/B4: 6.33069	Sterimol/L: 17.6639

Surface and Volume Properties
Accessible surface: 605.565	Positive charged surface: 351.987	Negative charged surface: 253.579	Volume: 315.75
Hydrophobic surface: 348.841	Hydrophilic surface: 256.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.