MMsINC Database Search


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

MMsINC code: MMs00793069

Type: Neutral
Formula: C₂₀H₂₅ClN₄O

SMILES:

Clc1cc(ccc1N1CCN(CC1)CCNC(=O)Nc1ccccc1)C

InChI:

InChI=1/C20H25ClN4O/c1-16-7-8-19(18(21)15-16)25-13-11-24(12-14-25)10-9-22-20(26)23-17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H2,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.375 kcal/mol

Physical Properties
Molecular Weight: 372.9 g/mol	logS: -4.40488	SlogP: 3.59212	Reactive groups: 0

Topological Properties
Globularity: 0.0276723	Sterimol/B1: 3.08228	Sterimol/B2: 3.14883	Sterimol/B3: 4.93651
Sterimol/B4: 5.793	Sterimol/L: 21.8602

Surface and Volume Properties
Accessible surface: 672.661	Positive charged surface: 436.822	Negative charged surface: 235.84	Volume: 363.875
Hydrophobic surface: 594.681	Hydrophilic surface: 77.98

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00793070
CHEMBRIDGE-ZINC04820897