MMsINC Database Search


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

CHEMBRIDGE-ZINC02362121

MMsINC code: MMs00708245

Type: Ionized
Formula: C₂₂H₂₉N₄O₃+

SMILES:

O(C)c1cc(ccc1OC)C1CC(=O)c2c(nc(nc2)N2CC[NH+](CC2)CC)C1

InChI:

InChI=1/C22H28N4O3/c1-4-25-7-9-26(10-8-25)22-23-14-17-18(24-22)11-16(12-19(17)27)15-5-6-20(28-2)21(13-15)29-3/h5-6,13-14,16H,4,7-12H2,1-3H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1869 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.499 g/mol	logS: -3.49475	SlogP: 1.13127	Reactive groups: 0

Topological Properties
Globularity: 0.0758022	Sterimol/B1: 2.23182	Sterimol/B2: 4.07568	Sterimol/B3: 5.32476
Sterimol/B4: 8.97853	Sterimol/L: 19.9402

Surface and Volume Properties
Accessible surface: 707.328	Positive charged surface: 587.654	Negative charged surface: 119.674	Volume: 397
Hydrophobic surface: 571.56	Hydrophilic surface: 135.768

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

Parent related molecule:

MMs00708244
CHEMBRIDGE-ZINC02362121