MMsINC Database Search


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MMsINC code: MMs02075729

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)CC(=O)Nc1cc2CCC(=O)N3CCCc(c1)c23

InChI:

InChI=1/C20H19ClN2O2/c21-16-6-3-13(4-7-16)10-18(24)22-17-11-14-2-1-9-23-19(25)8-5-15(12-17)20(14)23/h3-4,6-7,11-12H,1-2,5,8-10H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2 kcal/mol

Physical Properties
Molecular Weight: 354.837 g/mol	logS: -4.69816	SlogP: 3.74651	Reactive groups: 0

Topological Properties
Globularity: 0.0550306	Sterimol/B1: 2.48316	Sterimol/B2: 4.91205	Sterimol/B3: 4.91933
Sterimol/B4: 4.9946	Sterimol/L: 17.3617

Surface and Volume Properties
Accessible surface: 596.331	Positive charged surface: 364.848	Negative charged surface: 231.482	Volume: 329.5
Hydrophobic surface: 519.614	Hydrophilic surface: 76.717

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.