MMsINC Database Search


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MMsINC code: MMs00904577

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₂

SMILES:

Clc1ccccc1CN1C(CCC1=O)C(=O)NCCc1cc(ccc1)C

InChI:

InChI=1/C21H23ClN2O2/c1-15-5-4-6-16(13-15)11-12-23-21(26)19-9-10-20(25)24(19)14-17-7-2-3-8-18(17)22/h2-8,13,19H,9-12,14H2,1H3,(H,23,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5716 kcal/mol

Physical Properties
Molecular Weight: 370.88 g/mol	logS: -4.8677	SlogP: 3.76469	Reactive groups: 0

Topological Properties
Globularity: 0.0486215	Sterimol/B1: 3.40935	Sterimol/B2: 3.70974	Sterimol/B3: 4.72431
Sterimol/B4: 6.408	Sterimol/L: 17.8102

Surface and Volume Properties
Accessible surface: 648.516	Positive charged surface: 382.745	Negative charged surface: 265.771	Volume: 360.625
Hydrophobic surface: 582.561	Hydrophilic surface: 65.955

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.