MMsINC Database Search


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

MMsINC code: MMs00956320

Type: Neutral
Formula: C₂₁H₂₇ClN₄O₂

SMILES:

Clc1cc(N2CCN(CC2)CCNC(=O)Nc2ccc(OCC)cc2)ccc1

InChI:

InChI=1/C21H27ClN4O2/c1-2-28-20-8-6-18(7-9-20)24-21(27)23-10-11-25-12-14-26(15-13-25)19-5-3-4-17(22)16-19/h3-9,16H,2,10-15H2,1H3,(H2,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.873 kcal/mol

Physical Properties
Molecular Weight: 402.926 g/mol	logS: -4.30855	SlogP: 3.6824	Reactive groups: 0

Topological Properties
Globularity: 0.0246774	Sterimol/B1: 2.90723	Sterimol/B2: 3.6449	Sterimol/B3: 4.2178
Sterimol/B4: 5.79112	Sterimol/L: 24.3563

Surface and Volume Properties
Accessible surface: 725.663	Positive charged surface: 479.01	Negative charged surface: 246.653	Volume: 386.125
Hydrophobic surface: 613.959	Hydrophilic surface: 111.704

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

MMs00956321
CHEMDIV-ZINC04791676