MMsINC Database Search


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MMsINC code: MMs00674574

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)N1CCC(CC1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C21H23ClN2O2/c1-15(16-5-3-2-4-6-16)23-20(25)17-11-13-24(14-12-17)21(26)18-7-9-19(22)10-8-18/h2-10,15,17H,11-14H2,1H3,(H,23,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7461 kcal/mol

Physical Properties
Molecular Weight: 370.88 g/mol	logS: -4.73585	SlogP: 4.1651	Reactive groups: 0

Topological Properties
Globularity: 0.0637497	Sterimol/B1: 2.20361	Sterimol/B2: 3.38014	Sterimol/B3: 4.18401
Sterimol/B4: 6.99092	Sterimol/L: 19.7736

Surface and Volume Properties
Accessible surface: 642.605	Positive charged surface: 360.596	Negative charged surface: 282.009	Volume: 355.375
Hydrophobic surface: 564.776	Hydrophilic surface: 77.829

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.