MMsINC Database Search


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MMsINC code: MMs02325259

Type: Neutral
Formula: C₁₅H₂₀Cl₂N₂O₂

SMILES:

ClCCN(C(=O)C(NC(=O)C)Cc1ccccc1)CCCl

InChI:

InChI=1/C15H20Cl2N2O2/c1-12(20)18-14(11-13-5-3-2-4-6-13)15(21)19(9-7-16)10-8-17/h2-6,14H,7-11H2,1H3,(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8237 kcal/mol

Physical Properties
Molecular Weight: 331.243 g/mol	logS: -3.19698	SlogP: 2.03997	Reactive groups: 1

Topological Properties
Globularity: 0.0878318	Sterimol/B1: 2.30695	Sterimol/B2: 3.05853	Sterimol/B3: 3.29385
Sterimol/B4: 10.072	Sterimol/L: 15.2229

Surface and Volume Properties
Accessible surface: 546.094	Positive charged surface: 275.305	Negative charged surface: 270.79	Volume: 305.75
Hydrophobic surface: 359.628	Hydrophilic surface: 186.466

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.