MMsINC Database Search


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MMsINC code: MMs01381846

Type: Neutral
Formula: C₁₂H₁₆Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1CCNC(=O)CNCCO

InChI:

InChI=1/C12H16Cl2N2O2/c13-10-2-1-9(11(14)7-10)3-4-16-12(18)8-15-5-6-17/h1-2,7,15,17H,3-6,8H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0544 kcal/mol

Physical Properties
Molecular Weight: 291.178 g/mol	logS: -2.62546	SlogP: 1.23397	Reactive groups: 0

Topological Properties
Globularity: 0.0459944	Sterimol/B1: 2.20206	Sterimol/B2: 2.88147	Sterimol/B3: 4.55222
Sterimol/B4: 4.94597	Sterimol/L: 18.2023

Surface and Volume Properties
Accessible surface: 534.839	Positive charged surface: 310.109	Negative charged surface: 224.729	Volume: 259
Hydrophobic surface: 416.476	Hydrophilic surface: 118.363

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