MMsINC Database Search


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

MMsINC code: MMs01058524

Type: Neutral
Formula: C₂₁H₁₉ClN₄O₂

SMILES:

Clc1ccc(NC(=O)CN2N=Cc3c(n(c4c3cccc4)CCC)C2=O)cc1

InChI:

InChI=1/C21H19ClN4O2/c1-2-11-25-18-6-4-3-5-16(18)17-12-23-26(21(28)20(17)25)13-19(27)24-15-9-7-14(22)8-10-15/h3-10,12H,2,11,13H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.312 kcal/mol

Physical Properties
Molecular Weight: 394.862 g/mol	logS: -5.38319	SlogP: 4.3995	Reactive groups: 0

Topological Properties
Globularity: 0.0999967	Sterimol/B1: 2.04066	Sterimol/B2: 4.23352	Sterimol/B3: 4.99717
Sterimol/B4: 9.41039	Sterimol/L: 18.274

Surface and Volume Properties
Accessible surface: 652.827	Positive charged surface: 366.429	Negative charged surface: 281.46	Volume: 365.625
Hydrophobic surface: 524.202	Hydrophilic surface: 128.625

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.