MMsINC Database Search


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

MMsINC code: MMs02045868

Type: Neutral
Formula: C₂₃H₂₅ClN₂O₃

SMILES:

Clc1ccc(cc1)C=1C(Oc2c(ccc(O)c2CN2CCN(CC2)CC)C=1C)=O

InChI:

InChI=1/C23H25ClN2O3/c1-3-25-10-12-26(13-11-25)14-19-20(27)9-8-18-15(2)21(23(28)29-22(18)19)16-4-6-17(24)7-5-16/h4-9,27H,3,10-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.975 kcal/mol

Physical Properties
Molecular Weight: 412.917 g/mol	logS: -5.49662	SlogP: 4.2992	Reactive groups: 0

Topological Properties
Globularity: 0.100066	Sterimol/B1: 2.18529	Sterimol/B2: 3.86968	Sterimol/B3: 5.77375
Sterimol/B4: 7.04152	Sterimol/L: 19.1712

Surface and Volume Properties
Accessible surface: 672.211	Positive charged surface: 426.799	Negative charged surface: 245.411	Volume: 389.125
Hydrophobic surface: 562.69	Hydrophilic surface: 109.521

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02045869
IFLAB-ZINC04353914