MMsINC Database Search


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

MMsINC code: MMs01064605

Type: Neutral
Formula: C₂₄H₂₆ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(c2n1CCCCC2)C(=O)N(C)c1cc(ccc1OC)C

InChI:

InChI=1/C24H26ClN3O2/c1-16-8-13-21(30-3)20(15-16)27(2)24(29)22-19-7-5-4-6-14-28(19)23(26-22)17-9-11-18(25)12-10-17/h8-13,15H,4-7,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.733 kcal/mol

Physical Properties
Molecular Weight: 423.944 g/mol	logS: -6.78638	SlogP: 5.78989	Reactive groups: 0

Topological Properties
Globularity: 0.241809	Sterimol/B1: 2.26973	Sterimol/B2: 7.13668	Sterimol/B3: 7.53055
Sterimol/B4: 7.6465	Sterimol/L: 13.5747

Surface and Volume Properties
Accessible surface: 659.686	Positive charged surface: 453.355	Negative charged surface: 206.33	Volume: 407.125
Hydrophobic surface: 631.423	Hydrophilic surface: 28.263

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.