MMsINC Database Search


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

NANOSIN-ZINC01249571

MMsINC code: MMs02193763

Type: Ionized
Formula: C₂₃H₂₆N₃O₂+

SMILES:

O=C([O-])c1c2[nH]cc(c2ccc1)C[NH+]1CC[NH+](CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C23H25N3O2/c27-23(28)21-10-4-9-20-19(16-24-22(20)21)17-26-14-12-25(13-15-26)11-5-8-18-6-2-1-3-7-18/h1-10,16,24H,11-15,17H2,(H,27,28)/p+1/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6619 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 376.48 g/mol	logS: -4.04775	SlogP: -0.2054	Reactive groups: 0

Topological Properties
Globularity: 0.0902799	Sterimol/B1: 3.33105	Sterimol/B2: 3.79277	Sterimol/B3: 4.6624
Sterimol/B4: 8.52551	Sterimol/L: 17.4114

Surface and Volume Properties
Accessible surface: 673.733	Positive charged surface: 431.744	Negative charged surface: 238.721	Volume: 384
Hydrophobic surface: 503.593	Hydrophilic surface: 170.14

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 2
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:

MMs02193762
NANOSIN-ZINC01249571