MMsINC Database Search


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

MMsINC code: MMs01194441

Type: Neutral
Formula: C₂₃H₃₀N₄O₃+2

SMILES:

o1cccc1C(=O)N(Cc1[nH+]ccn1Cc1ccccc1C)CC[NH+]1CCOCC1

InChI:

InChI=1/C23H28N4O3/c1-19-5-2-3-6-20(19)17-26-9-8-24-22(26)18-27(23(28)21-7-4-14-30-21)11-10-25-12-15-29-16-13-25/h2-9,14H,10-13,15-18H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.972 kcal/mol

Physical Properties
Molecular Weight: 410.518 g/mol	logS: -3.65695	SlogP: 1.34222	Reactive groups: 0

Topological Properties
Globularity: 0.123198	Sterimol/B1: 2.12252	Sterimol/B2: 4.13282	Sterimol/B3: 4.59686
Sterimol/B4: 12.0617	Sterimol/L: 16.8946

Surface and Volume Properties
Accessible surface: 693.455	Positive charged surface: 501.343	Negative charged surface: 192.112	Volume: 415.625
Hydrophobic surface: 578.645	Hydrophilic surface: 114.81

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

MMs01194442
COMGENEX-ZINC06723700