MMsINC Database Search


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

PUBCHEM-ZINC06382409

MMsINC code: MMs03697384

Type: Ionized
Formula: C₂₄H₂₉N₂O₄+

SMILES:

Oc1cc(ccc1)C1N(CCC[NH+](C)C)C(=O)C(=O)C1C(=O)c1cc(ccc1C)C

InChI:

InChI=1/C24H28N2O4/c1-15-9-10-16(2)19(13-15)22(28)20-21(17-7-5-8-18(27)14-17)26(24(30)23(20)29)12-6-11-25(3)4/h5,7-10,13-14,20-21,27H,6,11-12H2,1-4H3/p+1/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6745 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.506 g/mol	logS: -4.4221	SlogP: 1.59064	Reactive groups: 0

Topological Properties
Globularity: 0.171042	Sterimol/B1: 2.30025	Sterimol/B2: 2.48224	Sterimol/B3: 7.82521
Sterimol/B4: 7.90022	Sterimol/L: 16.5149

Surface and Volume Properties
Accessible surface: 661.343	Positive charged surface: 465.206	Negative charged surface: 196.137	Volume: 412.375
Hydrophobic surface: 463.233	Hydrophilic surface: 198.11

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03697376
PUBCHEM-ZINC06382409