MMsINC Database Search


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

PUBCHEM-ZINC05409285

MMsINC code: MMs03260110

Type: Ionized
Formula: C₂₃H₂₆N₃O₃+

SMILES:

O=C1C(C(=O)c2ccccc2)C(N(CCN2CC[NH2+]CC2)C1=O)c1ccccc1

InChI:

InChI=1/C23H25N3O3/c27-21(18-9-5-2-6-10-18)19-20(17-7-3-1-4-8-17)26(23(29)22(19)28)16-15-25-13-11-24-12-14-25/h1-10,19-20,24H,11-16H2/p+1/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7881 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 392.479 g/mol	logS: -3.55022	SlogP: 0.6126	Reactive groups: 0

Topological Properties
Globularity: 0.0769907	Sterimol/B1: 2.52982	Sterimol/B2: 3.82545	Sterimol/B3: 4.29779
Sterimol/B4: 8.64063	Sterimol/L: 18.9329

Surface and Volume Properties
Accessible surface: 674.613	Positive charged surface: 444.975	Negative charged surface: 229.638	Volume: 387.75
Hydrophobic surface: 522.021	Hydrophilic surface: 152.592

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03260109
PUBCHEM-ZINC05409285