MMsINC Database Search


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

MMsINC code: MMs01011871

Type: Ionized
Formula: C₂₂H₃₁N₄O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1nc(n2c1CCCCC2)-c1ccc(cc1)C

InChI:

InChI=1/C22H30N4O2/c1-17-6-8-18(9-7-17)21-24-20(19-5-3-2-4-11-26(19)21)22(27)23-10-12-25-13-15-28-16-14-25/h6-9H,2-5,10-16H2,1H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.912 kcal/mol

Physical Properties
Molecular Weight: 383.516 g/mol	logS: -4.44882	SlogP: 1.49619	Reactive groups: 0

Topological Properties
Globularity: 0.0541726	Sterimol/B1: 2.38969	Sterimol/B2: 3.42449	Sterimol/B3: 3.72665
Sterimol/B4: 10.944	Sterimol/L: 18.7401

Surface and Volume Properties
Accessible surface: 699.05	Positive charged surface: 556.162	Negative charged surface: 142.888	Volume: 391
Hydrophobic surface: 611.859	Hydrophilic surface: 87.191

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs01011870
CHEMDIV-ZINC06749244