MMsINC Database Search


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

MMsINC code: MMs01498525

Type: Neutral
Formula: C₂₃H₂₂ClN₃O₂

SMILES:

Clc1ccc(cc1)CN(CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)C

InChI:

InChI=1/C23H22ClN3O2/c1-27(15-17-11-13-18(24)14-12-17)16-22(28)26-21-10-6-5-9-20(21)23(29)25-19-7-3-2-4-8-19/h2-14H,15-16H2,1H3,(H,25,29)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.952 kcal/mol

Physical Properties
Molecular Weight: 407.901 g/mol	logS: -5.95704	SlogP: 4.9292	Reactive groups: 0

Topological Properties
Globularity: 0.0376493	Sterimol/B1: 2.19645	Sterimol/B2: 5.0303	Sterimol/B3: 5.60234
Sterimol/B4: 6.99028	Sterimol/L: 21.206

Surface and Volume Properties
Accessible surface: 693.511	Positive charged surface: 395.502	Negative charged surface: 298.009	Volume: 387.5
Hydrophobic surface: 631.674	Hydrophilic surface: 61.837

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01498526
ENAMINE-ZINC03540617