MMsINC Database Search


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MMsINC code: MMs00991559

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)Cn1cccc1C(=O)c1ccccc1

InChI:

InChI=1/C21H19ClN2O2/c22-18-10-8-16(9-11-18)12-13-23-20(25)15-24-14-4-7-19(24)21(26)17-5-2-1-3-6-17/h1-11,14H,12-13,15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2074 kcal/mol

Physical Properties
Molecular Weight: 366.848 g/mol	logS: -4.68407	SlogP: 3.99777	Reactive groups: 0

Topological Properties
Globularity: 0.0691319	Sterimol/B1: 2.30597	Sterimol/B2: 3.5279	Sterimol/B3: 4.1424
Sterimol/B4: 8.55733	Sterimol/L: 18.4335

Surface and Volume Properties
Accessible surface: 651.911	Positive charged surface: 339.144	Negative charged surface: 312.767	Volume: 350.375
Hydrophobic surface: 569.197	Hydrophilic surface: 82.714

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.