MMsINC Database Search


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MMsINC code: MMs00774174

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNC1CC(=O)N(C1=O)c1ccc(cc1)C

InChI:

InChI=1/C19H19ClN2O2/c1-13-2-8-16(9-3-13)22-18(23)12-17(19(22)24)21-11-10-14-4-6-15(20)7-5-14/h2-9,17,21H,10-12H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3449 kcal/mol

Physical Properties
Molecular Weight: 342.826 g/mol	logS: -4.70357	SlogP: 3.11259	Reactive groups: 0

Topological Properties
Globularity: 0.0502762	Sterimol/B1: 3.04268	Sterimol/B2: 3.44698	Sterimol/B3: 3.86073
Sterimol/B4: 7.1225	Sterimol/L: 18.8967

Surface and Volume Properties
Accessible surface: 616.329	Positive charged surface: 328.571	Negative charged surface: 287.758	Volume: 324.25
Hydrophobic surface: 529.979	Hydrophilic surface: 86.35

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.