MMsINC Database Search


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MMsINC code: MMs01280464

Type: Neutral
Formula: C₁₄H₁₉Cl₂N₃O₂

SMILES:

Clc1cc(Cl)ccc1CCNC(=O)C(NC(=O)N)C(C)C

InChI:

InChI=1/C14H19Cl2N3O2/c1-8(2)12(19-14(17)21)13(20)18-6-5-9-3-4-10(15)7-11(9)16/h3-4,7-8,12H,5-6H2,1-2H3,(H,18,20)(H3,17,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5812 kcal/mol

Physical Properties
Molecular Weight: 332.231 g/mol	logS: -3.91159	SlogP: 2.34497	Reactive groups: 0

Topological Properties
Globularity: 0.0605882	Sterimol/B1: 1.97371	Sterimol/B2: 2.4803	Sterimol/B3: 4.72496
Sterimol/B4: 6.23263	Sterimol/L: 17.3606

Surface and Volume Properties
Accessible surface: 570.623	Positive charged surface: 304.214	Negative charged surface: 266.409	Volume: 296.75
Hydrophobic surface: 391.825	Hydrophilic surface: 178.798

Pharmacophoric Properties
Hydrogen bond donors: 3	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.