MMsINC Database Search


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MMsINC code: MMs03862619

Type: Neutral
Formula: C₁₄H₁₉Cl₂N₃O

SMILES:

Clc1cc(NC(=O)NN2C(CCCC2C)C)ccc1Cl

InChI:

InChI=1/C14H19Cl2N3O/c1-9-4-3-5-10(2)19(9)18-14(20)17-11-6-7-12(15)13(16)8-11/h6-10H,3-5H2,1-2H3,(H2,17,18,20)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5597 kcal/mol

Physical Properties
Molecular Weight: 316.232 g/mol	logS: -4.07821	SlogP: 4.2928	Reactive groups: 0

Topological Properties
Globularity: 0.137695	Sterimol/B1: 2.11455	Sterimol/B2: 2.41176	Sterimol/B3: 5.39691
Sterimol/B4: 7.04374	Sterimol/L: 15.2956

Surface and Volume Properties
Accessible surface: 526.533	Positive charged surface: 278.637	Negative charged surface: 247.896	Volume: 284.75
Hydrophobic surface: 446.908	Hydrophilic surface: 79.625

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.