MMsINC Database Search


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MMsINC code: MMs01416964

Type: Neutral
Formula: C₁₆H₁₈Cl₂N₂O₂

SMILES:

Clc1cc(ccc1Cl)CN1C(=O)C2(NC1=O)CCC(CC2)C

InChI:

InChI=1/C16H18Cl2N2O2/c1-10-4-6-16(7-5-10)14(21)20(15(22)19-16)9-11-2-3-12(17)13(18)8-11/h2-3,8,10H,4-7,9H2,1H3,(H,19,22)/t10-,16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1661 kcal/mol

Physical Properties
Molecular Weight: 341.238 g/mol	logS: -5.25733	SlogP: 4.2605	Reactive groups: 0

Topological Properties
Globularity: 0.126449	Sterimol/B1: 3.6324	Sterimol/B2: 3.96232	Sterimol/B3: 4.01333
Sterimol/B4: 6.71027	Sterimol/L: 14.6367

Surface and Volume Properties
Accessible surface: 541.657	Positive charged surface: 292.69	Negative charged surface: 248.967	Volume: 300.75
Hydrophobic surface: 439.55	Hydrophilic surface: 102.107

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.