MMsINC Database Search


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

MMsINC code: MMs00900215

Type: Neutral
Formula: C₂₁H₁₉ClN₄

SMILES:

Clc1ccc(-n2cc(c3c2ncnc3NCCC)-c2ccccc2)cc1

InChI:

InChI=1/C21H19ClN4/c1-2-12-23-20-19-18(15-6-4-3-5-7-15)13-26(21(19)25-14-24-20)17-10-8-16(22)9-11-17/h3-11,13-14H,2,12H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6634 kcal/mol

Physical Properties
Molecular Weight: 362.864 g/mol	logS: -7.32994	SlogP: 5.5628	Reactive groups: 0

Topological Properties
Globularity: 0.0488755	Sterimol/B1: 3.18984	Sterimol/B2: 3.20248	Sterimol/B3: 3.69162
Sterimol/B4: 8.23221	Sterimol/L: 18.5336

Surface and Volume Properties
Accessible surface: 619.902	Positive charged surface: 362.997	Negative charged surface: 251.62	Volume: 348.75
Hydrophobic surface: 528.844	Hydrophilic surface: 91.058

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.