MMsINC Database Search


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

PUBCHEM-ZINC01490064

MMsINC code: MMs02812235

Type: Ionized
Formula: C₂₅H₂₄NO₅-

SMILES:

O1c2c(N(c3c1cccc3)CCOc1ccc(cc1)CC(OCC)C(=O)[O-])cccc2

InChI:

InChI=1/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/p-1/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.68 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 418.469 g/mol	logS: -6.29099	SlogP: 3.70687	Reactive groups: 0

Topological Properties
Globularity: 0.0686179	Sterimol/B1: 3.0265	Sterimol/B2: 3.78248	Sterimol/B3: 5.45976
Sterimol/B4: 8.61634	Sterimol/L: 17.9135

Surface and Volume Properties
Accessible surface: 715.914	Positive charged surface: 438.435	Negative charged surface: 277.479	Volume: 407
Hydrophobic surface: 604.359	Hydrophilic surface: 111.555

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

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:

MMs02812234
PUBCHEM-ZINC01490064