MMsINC Database Search


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MMsINC code: MMs01292034

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂

SMILES:

Clc1ccccc1\C=C(/NC(=O)c1ccccc1)\C(=O)N1CCCCC1

InChI:

InChI=1/C21H21ClN2O2/c22-18-12-6-5-11-17(18)15-19(21(26)24-13-7-2-8-14-24)23-20(25)16-9-3-1-4-10-16/h1,3-6,9-12,15H,2,7-8,13-14H2,(H,23,25)/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.639 kcal/mol

Physical Properties
Molecular Weight: 368.864 g/mol	logS: -5.4253	SlogP: 4.1234	Reactive groups: 0

Topological Properties
Globularity: 0.134431	Sterimol/B1: 4.0776	Sterimol/B2: 4.14704	Sterimol/B3: 4.58506
Sterimol/B4: 6.63522	Sterimol/L: 16.438

Surface and Volume Properties
Accessible surface: 602.878	Positive charged surface: 344.097	Negative charged surface: 258.781	Volume: 351.125
Hydrophobic surface: 566.208	Hydrophilic surface: 36.67

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.