MMsINC Database Search


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MMsINC code: MMs01613135

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1CNC(=O)CN1C(=O)C2C(CC=CC2)C1=O

InChI:

InChI=1/C17H16Cl2N2O3/c18-11-6-5-10(14(19)7-11)8-20-15(22)9-21-16(23)12-3-1-2-4-13(12)17(21)24/h1-2,5-7,12-13H,3-4,8-9H2,(H,20,22)/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9639 kcal/mol

Physical Properties
Molecular Weight: 367.232 g/mol	logS: -3.53378	SlogP: 2.8272	Reactive groups: 0

Topological Properties
Globularity: 0.0762776	Sterimol/B1: 2.9674	Sterimol/B2: 4.00717	Sterimol/B3: 4.06455
Sterimol/B4: 5.45814	Sterimol/L: 17.891

Surface and Volume Properties
Accessible surface: 579.931	Positive charged surface: 289.778	Negative charged surface: 290.154	Volume: 314.375
Hydrophobic surface: 436.977	Hydrophilic surface: 142.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.