MMsINC Database Search


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MMsINC code: MMs03161899

Type: Neutral
Formula: C₂₂H₂₁ClN₄O₂

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)N1CCC(CC1)C(=O)N)-c1ccccc1

InChI:

InChI=1/C22H21ClN4O2/c23-18-9-5-4-8-17(18)19-14-20(27(25-19)16-6-2-1-3-7-16)22(29)26-12-10-15(11-13-26)21(24)28/h1-9,14-15H,10-13H2,(H2,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.302 kcal/mol

Physical Properties
Molecular Weight: 408.889 g/mol	logS: -5.44874	SlogP: 3.5302	Reactive groups: 0

Topological Properties
Globularity: 0.111921	Sterimol/B1: 2.54782	Sterimol/B2: 3.42878	Sterimol/B3: 4.3405
Sterimol/B4: 12.0056	Sterimol/L: 15.3842

Surface and Volume Properties
Accessible surface: 660.224	Positive charged surface: 385.234	Negative charged surface: 274.99	Volume: 373.25
Hydrophobic surface: 526.076	Hydrophilic surface: 134.148

Pharmacophoric Properties
Hydrogen bond donors: 1	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.