MMsINC Database Search


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MMsINC code: MMs02246930

Type: Neutral
Formula: C₁₅H₂₁Cl₂N₃O₂

SMILES:

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

InChI:

InChI=1/C15H21Cl2N3O2/c1-12(21)18-14(11-13-5-3-2-4-6-13)15(22)19-20(9-7-16)10-8-17/h2-6,14H,7-11H2,1H3,(H,18,21)(H,19,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3131 kcal/mol

Physical Properties
Molecular Weight: 346.258 g/mol	logS: -3.07584	SlogP: 1.54457	Reactive groups: 1

Topological Properties
Globularity: 0.192701	Sterimol/B1: 2.11636	Sterimol/B2: 5.22239	Sterimol/B3: 6.01349
Sterimol/B4: 8.47718	Sterimol/L: 14.4118

Surface and Volume Properties
Accessible surface: 591.057	Positive charged surface: 309.392	Negative charged surface: 281.666	Volume: 319.25
Hydrophobic surface: 390.509	Hydrophilic surface: 200.548

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.