MMsINC Database Search


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

MMsINC code: MMs02851359

Type: Neutral
Formula: C₂₄H₂₄ClN₃O

SMILES:

Clc1ccc(cc1)C(CC(=O)N1CCN(CC1)c1ncccc1)c1ccccc1

InChI:

InChI=1/C24H24ClN3O/c25-21-11-9-20(10-12-21)22(19-6-2-1-3-7-19)18-24(29)28-16-14-27(15-17-28)23-8-4-5-13-26-23/h1-13,22H,14-18H2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.97 kcal/mol

Physical Properties
Molecular Weight: 405.929 g/mol	logS: -4.66887	SlogP: 4.6058	Reactive groups: 0

Topological Properties
Globularity: 0.119537	Sterimol/B1: 2.46415	Sterimol/B2: 3.0408	Sterimol/B3: 6.14843
Sterimol/B4: 9.32544	Sterimol/L: 18.4435

Surface and Volume Properties
Accessible surface: 685.336	Positive charged surface: 423.663	Negative charged surface: 261.673	Volume: 393.375
Hydrophobic surface: 647.638	Hydrophilic surface: 37.698

Pharmacophoric Properties
Hydrogen bond donors: 0	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.