MMsINC Database Search


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MMsINC code: MMs02673105

Type: Neutral
Formula: C₁₄H₁₈Cl₂N₂O

SMILES:

Clc1c(NC(=O)N(C)C2CCCCC2)cccc1Cl

InChI:

InChI=1/C14H18Cl2N2O/c1-18(10-6-3-2-4-7-10)14(19)17-12-9-5-8-11(15)13(12)16/h5,8-10H,2-4,6-7H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2978 kcal/mol

Physical Properties
Molecular Weight: 301.217 g/mol	logS: -4.26192	SlogP: 4.7898	Reactive groups: 0

Topological Properties
Globularity: 0.0783531	Sterimol/B1: 2.69867	Sterimol/B2: 2.75715	Sterimol/B3: 4.54045
Sterimol/B4: 6.26979	Sterimol/L: 15.7671

Surface and Volume Properties
Accessible surface: 512.377	Positive charged surface: 298.34	Negative charged surface: 214.036	Volume: 273.375
Hydrophobic surface: 486.127	Hydrophilic surface: 26.25

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.