MMsINC Database Search


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MMsINC code: MMs02984386

Type: Neutral
Formula: C₁₉H₂₆Cl₂N₂O₂

SMILES:

Clc1ccc(cc1)C(N(C(=O)CCl)CCCC)C(=O)NC1CCCC1

InChI:

InChI=1/C19H26Cl2N2O2/c1-2-3-12-23(17(24)13-20)18(14-8-10-15(21)11-9-14)19(25)22-16-6-4-5-7-16/h8-11,16,18H,2-7,12-13H2,1H3,(H,22,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5668 kcal/mol

Physical Properties
Molecular Weight: 385.335 g/mol	logS: -5.09728	SlogP: 4.4029	Reactive groups: 1

Topological Properties
Globularity: 0.159343	Sterimol/B1: 2.51348	Sterimol/B2: 6.01192	Sterimol/B3: 6.06677
Sterimol/B4: 7.87822	Sterimol/L: 14.8944

Surface and Volume Properties
Accessible surface: 640.181	Positive charged surface: 365.663	Negative charged surface: 274.518	Volume: 365.625
Hydrophobic surface: 494.583	Hydrophilic surface: 145.598

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.