MMsINC Database Search


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MMsINC code: MMs00963151

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

Clc1cc2c(N(CC(=O)C(C)(C)C)C(=O)N(Cc3ccccc3)C2=O)cc1

InChI:

InChI=1/C21H21ClN2O3/c1-21(2,3)18(25)13-23-17-10-9-15(22)11-16(17)19(26)24(20(23)27)12-14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1747 kcal/mol

Physical Properties
Molecular Weight: 384.863 g/mol	logS: -5.17213	SlogP: 4.804	Reactive groups: 1

Topological Properties
Globularity: 0.100313	Sterimol/B1: 2.55428	Sterimol/B2: 3.8773	Sterimol/B3: 4.88214
Sterimol/B4: 9.37497	Sterimol/L: 15.3731

Surface and Volume Properties
Accessible surface: 620.103	Positive charged surface: 328.849	Negative charged surface: 291.254	Volume: 359.25
Hydrophobic surface: 496.238	Hydrophilic surface: 123.865

Pharmacophoric Properties
Hydrogen bond donors: 0	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.