MMsINC Database Search


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MMsINC code: MMs02363428

Type: Neutral
Formula: C₁₃H₁₆Cl₂N₂O

SMILES:

Clc1c(NC(=O)N2CC(CCC2)C)cccc1Cl

InChI:

InChI=1/C13H16Cl2N2O/c1-9-4-3-7-17(8-9)13(18)16-11-6-2-5-10(14)12(11)15/h2,5-6,9H,3-4,7-8H2,1H3,(H,16,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7478 kcal/mol

Physical Properties
Molecular Weight: 287.19 g/mol	logS: -3.7467	SlogP: 4.2572	Reactive groups: 0

Topological Properties
Globularity: 0.039434	Sterimol/B1: 2.61397	Sterimol/B2: 2.64374	Sterimol/B3: 3.60967
Sterimol/B4: 6.28108	Sterimol/L: 14.8178

Surface and Volume Properties
Accessible surface: 494.085	Positive charged surface: 276.66	Negative charged surface: 217.425	Volume: 257.125
Hydrophobic surface: 444.143	Hydrophilic surface: 49.942

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.