MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01984916

Type: Neutral
Formula: C₂₃H₁₉ClN₂O₂

SMILES:

Clc1cc2c(NC(=O)CN(C(=O)c3cc(ccc3)C)C2c2ccccc2)cc1

InChI:

InChI=1/C23H19ClN2O2/c1-15-6-5-9-17(12-15)23(28)26-14-21(27)25-20-11-10-18(24)13-19(20)22(26)16-7-3-2-4-8-16/h2-13,22H,14H2,1H3,(H,25,27)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.202 kcal/mol

Physical Properties
Molecular Weight: 390.87 g/mol	logS: -6.51996	SlogP: 4.92782	Reactive groups: 0

Topological Properties
Globularity: 0.385703	Sterimol/B1: 4.00377	Sterimol/B2: 5.19075	Sterimol/B3: 6.01935
Sterimol/B4: 6.2758	Sterimol/L: 13.1694

Surface and Volume Properties
Accessible surface: 582.622	Positive charged surface: 280.31	Negative charged surface: 302.313	Volume: 359.75
Hydrophobic surface: 483.942	Hydrophilic surface: 98.68

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.