MMsINC Database Search


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

NCID-ZINC05706751

MMsINC code: MMs02487486

Type: Neutral
Formula: C₂₈H₂₇N₃O₅

SMILES:

O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(Cc1ccccc1)C(
O)=O

InChI:

InChI=1/C28H27N3O5/c32-26(30-25(27(33)34)15-19-9-3-1-4-10-19)24(16-21-17-29-23-14-8-7-13-22(21)23)31-28(35)36-18-20-11-5-2-6-12-20/h1-14,17,24-25,29H,15-16,18H2,(H,30,32)(H,31,35)(H,33,34)/t24-,25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.941 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 485.54 g/mol	logS: -5.72488	SlogP: 4.08384	Reactive groups: 0

Topological Properties
Globularity: 0.143205	Sterimol/B1: 2.4008	Sterimol/B2: 4.23174	Sterimol/B3: 7.64743
Sterimol/B4: 8.70022	Sterimol/L: 17.4912

Surface and Volume Properties
Accessible surface: 754.527	Positive charged surface: 438.424	Negative charged surface: 312.568	Volume: 463.375
Hydrophobic surface: 560.571	Hydrophilic surface: 193.956

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs02487487
NCID-ZINC05706751