MMsINC Database Search


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MMsINC code: MMs02677915

Type: Neutral
Formula: C₁₂H₁₆Cl₂N₂O

SMILES:

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

InChI:

InChI=1/C12H16Cl2N2O/c1-7(2)8(3)15-12(17)16-9-4-5-10(13)11(14)6-9/h4-8H,1-3H3,(H2,15,16,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4075 kcal/mol

Physical Properties
Molecular Weight: 275.179 g/mol	logS: -3.95473	SlogP: 4.1594	Reactive groups: 0

Topological Properties
Globularity: 0.0570225	Sterimol/B1: 2.90252	Sterimol/B2: 2.97074	Sterimol/B3: 3.90839
Sterimol/B4: 4.93906	Sterimol/L: 15.8205

Surface and Volume Properties
Accessible surface: 493.036	Positive charged surface: 251.322	Negative charged surface: 241.714	Volume: 251.125
Hydrophobic surface: 383.779	Hydrophilic surface: 109.257

Pharmacophoric Properties
Hydrogen bond donors: 2	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.