MMsINC Database Search


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MMsINC code: MMs02160814

Type: Neutral
Formula: C₁₈H₁₉Cl₂N₃O₃

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)N(CCC#N)CCCOC

InChI:

InChI=1/C18H19Cl2N3O3/c1-12-15(18(24)23(9-4-8-21)10-5-11-25-2)17(22-26-12)16-13(19)6-3-7-14(16)20/h3,6-7H,4-5,9-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2001 kcal/mol

Physical Properties
Molecular Weight: 396.274 g/mol	logS: -4.85222	SlogP: 4.3492	Reactive groups: 0

Topological Properties
Globularity: 0.228449	Sterimol/B1: 2.89774	Sterimol/B2: 3.03933	Sterimol/B3: 7.30999
Sterimol/B4: 8.56785	Sterimol/L: 14.1251

Surface and Volume Properties
Accessible surface: 608.137	Positive charged surface: 334.768	Negative charged surface: 273.369	Volume: 356.125
Hydrophobic surface: 490.567	Hydrophilic surface: 117.57

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.