MMsINC Database Search


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

MMsINC code: MMs01160035

Type: Neutral
Formula: C₂₄H₂₇ClN₂O₂

SMILES:

Clc1ccccc1-n1c(cc(C(=O)NCCCCC)c1C)-c1ccc(OC)cc1

InChI:

InChI=1/C24H27ClN2O2/c1-4-5-8-15-26-24(28)20-16-23(18-11-13-19(29-3)14-12-18)27(17(20)2)22-10-7-6-9-21(22)25/h6-7,9-14,16H,4-5,8,15H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.25 kcal/mol

Physical Properties
Molecular Weight: 410.945 g/mol	logS: -6.74476	SlogP: 6.03472	Reactive groups: 0

Topological Properties
Globularity: 0.0310981	Sterimol/B1: 3.55722	Sterimol/B2: 4.81078	Sterimol/B3: 6.54657
Sterimol/B4: 6.66532	Sterimol/L: 19.012

Surface and Volume Properties
Accessible surface: 716.873	Positive charged surface: 461.467	Negative charged surface: 255.406	Volume: 407.875
Hydrophobic surface: 642.364	Hydrophilic surface: 74.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.