MMsINC Database Search


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MMsINC code: MMs00477023

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)NC(Cc1ccccc1)C(=O)NC1CC1

InChI:

InChI=1/C19H19ClN2O2/c20-15-8-6-14(7-9-15)18(23)22-17(19(24)21-16-10-11-16)12-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2,(H,21,24)(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4751 kcal/mol

Physical Properties
Molecular Weight: 342.826 g/mol	logS: -4.81962	SlogP: 2.95967	Reactive groups: 0

Topological Properties
Globularity: 0.105861	Sterimol/B1: 2.27407	Sterimol/B2: 3.33648	Sterimol/B3: 3.9994
Sterimol/B4: 9.68724	Sterimol/L: 16.3269

Surface and Volume Properties
Accessible surface: 615.326	Positive charged surface: 312.271	Negative charged surface: 303.055	Volume: 329.625
Hydrophobic surface: 508.412	Hydrophilic surface: 106.914

Pharmacophoric Properties
Hydrogen bond donors: 2	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.