MMsINC Database Search


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

MMsINC code: MMs01853802

Type: Neutral
Formula: C₂₁H₂₀ClN₅

SMILES:

Clc1ccc(N2CCN(CC2)c2ncnc3c2[nH]c2cc(ccc23)C)cc1

InChI:

InChI=1/C21H20ClN5/c1-14-2-7-17-18(12-14)25-20-19(17)23-13-24-21(20)27-10-8-26(9-11-27)16-5-3-15(22)4-6-16/h2-7,12-13,25H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.516 kcal/mol

Physical Properties
Molecular Weight: 377.879 g/mol	logS: -5.71059	SlogP: 4.39952	Reactive groups: 0

Topological Properties
Globularity: 0.030043	Sterimol/B1: 2.17925	Sterimol/B2: 2.86569	Sterimol/B3: 3.68671
Sterimol/B4: 8.99279	Sterimol/L: 19.3794

Surface and Volume Properties
Accessible surface: 630.017	Positive charged surface: 380.61	Negative charged surface: 244.395	Volume: 352.875
Hydrophobic surface: 530.906	Hydrophilic surface: 99.111

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.