MMsINC Database Search


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MMsINC code: MMs00718772

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₂

SMILES:

Clc1ccc(cc1)CC(=O)NCCNC(=O)Cc1ccc(Cl)cc1

InChI:

InChI=1/C18H18Cl2N2O2/c19-15-5-1-13(2-6-15)11-17(23)21-9-10-22-18(24)12-14-3-7-16(20)8-4-14/h1-8H,9-12H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1212 kcal/mol

Physical Properties
Molecular Weight: 365.26 g/mol	logS: -5.063	SlogP: 3.01094	Reactive groups: 0

Topological Properties
Globularity: 0.0312993	Sterimol/B1: 2.42183	Sterimol/B2: 3.21881	Sterimol/B3: 3.78743
Sterimol/B4: 4.81869	Sterimol/L: 23.0377

Surface and Volume Properties
Accessible surface: 651.743	Positive charged surface: 348.24	Negative charged surface: 303.503	Volume: 331
Hydrophobic surface: 562.724	Hydrophilic surface: 89.019

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