MMsINC Database Search


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

MMsINC code: MMs01005848

Type: Neutral
Formula: C₂₀H₂₃ClN₄O₃

SMILES:

Clc1cc(NC(=O)CCc2nc3cccnc3n2CCC)c(OC)cc1OC

InChI:

InChI=1/C20H23ClN4O3/c1-4-10-25-18(23-14-6-5-9-22-20(14)25)7-8-19(26)24-15-11-13(21)16(27-2)12-17(15)28-3/h5-6,9,11-12H,4,7-8,10H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8823 kcal/mol

Physical Properties
Molecular Weight: 402.882 g/mol	logS: -4.78674	SlogP: 4.34957	Reactive groups: 0

Topological Properties
Globularity: 0.0363081	Sterimol/B1: 2.33071	Sterimol/B2: 2.57114	Sterimol/B3: 4.31009
Sterimol/B4: 8.9406	Sterimol/L: 19.9523

Surface and Volume Properties
Accessible surface: 700.259	Positive charged surface: 496.738	Negative charged surface: 203.52	Volume: 376.5
Hydrophobic surface: 596.943	Hydrophilic surface: 103.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.