MMsINC Database Search


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MMsINC code: MMs01607909

Type: Neutral
Formula: C₁₇H₁₉Cl₂N₃O₃

SMILES:

Clc1cc(Cl)ccc1CNC(=O)CN1C(=O)C2(NC1=O)CCCCC2

InChI:

InChI=1/C17H19Cl2N3O3/c18-12-5-4-11(13(19)8-12)9-20-14(23)10-22-15(24)17(21-16(22)25)6-2-1-3-7-17/h4-5,8H,1-3,6-7,9-10H2,(H,20,23)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8002 kcal/mol

Physical Properties
Molecular Weight: 384.263 g/mol	logS: -4.91468	SlogP: 3.1307	Reactive groups: 0

Topological Properties
Globularity: 0.0493637	Sterimol/B1: 2.57481	Sterimol/B2: 2.89417	Sterimol/B3: 4.15416
Sterimol/B4: 5.53335	Sterimol/L: 19.645

Surface and Volume Properties
Accessible surface: 609.776	Positive charged surface: 323.414	Negative charged surface: 286.362	Volume: 330.875
Hydrophobic surface: 479.143	Hydrophilic surface: 130.633

Pharmacophoric Properties
Hydrogen bond donors: 2	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.