MMsINC Database Search


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MMsINC code: MMs00216562

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

Clc1ccccc1\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)N1CCOCC1

InChI:

InChI=1/C21H21ClN2O3/c1-15-6-8-16(9-7-15)20(25)23-19(14-17-4-2-3-5-18(17)22)21(26)24-10-12-27-13-11-24/h2-9,14H,10-13H2,1H3,(H,23,25)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.805 kcal/mol

Physical Properties
Molecular Weight: 384.863 g/mol	logS: -5.43655	SlogP: 3.27812	Reactive groups: 0

Topological Properties
Globularity: 0.0888864	Sterimol/B1: 4.07756	Sterimol/B2: 4.43909	Sterimol/B3: 4.6227
Sterimol/B4: 6.5529	Sterimol/L: 17.4043

Surface and Volume Properties
Accessible surface: 618.168	Positive charged surface: 366.891	Negative charged surface: 251.277	Volume: 358.625
Hydrophobic surface: 564.664	Hydrophilic surface: 53.504

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.