MMsINC Database Search


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

MMsINC code: MMs02148544

Type: Neutral
Formula: C₂₀H₂₁ClN₄O

SMILES:

Clc1ccc(-n2ncc(C(=O)NCCc3ncccc3)c2CCC)cc1

InChI:

InChI=1/C20H21ClN4O/c1-2-5-19-18(14-24-25(19)17-9-7-15(21)8-10-17)20(26)23-13-11-16-6-3-4-12-22-16/h3-4,6-10,12,14H,2,5,11,13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.582 kcal/mol

Physical Properties
Molecular Weight: 368.868 g/mol	logS: -4.17374	SlogP: 3.84564	Reactive groups: 0

Topological Properties
Globularity: 0.0358638	Sterimol/B1: 2.08011	Sterimol/B2: 2.92021	Sterimol/B3: 3.8754
Sterimol/B4: 7.86398	Sterimol/L: 21.0719

Surface and Volume Properties
Accessible surface: 656.606	Positive charged surface: 397.417	Negative charged surface: 259.189	Volume: 354.875
Hydrophobic surface: 574.326	Hydrophilic surface: 82.28

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.