MMsINC Database Search


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

CHEMDIV-ZINC06894609

MMsINC code: MMs01056328

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O=C1Nc2c(cccc2)C12N1C(CC2C(=O)Nc2cc(ccc2C)C)CCC1

InChI:

InChI=1/C23H25N3O2/c1-14-9-10-15(2)20(12-14)24-21(27)18-13-16-6-5-11-26(16)23(18)17-7-3-4-8-19(17)25-22(23)28/h3-4,7-10,12,16,18H,5-6,11,13H2,1-2H3,(H,24,27)(H,25,28)/t16-,18-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.067 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -4.89755	SlogP: 3.88534	Reactive groups: 0

Topological Properties
Globularity: 0.233143	Sterimol/B1: 2.46223	Sterimol/B2: 2.79756	Sterimol/B3: 6.20628
Sterimol/B4: 9.17816	Sterimol/L: 14.7016

Surface and Volume Properties
Accessible surface: 623.405	Positive charged surface: 408.106	Negative charged surface: 215.299	Volume: 366
Hydrophobic surface: 564.52	Hydrophilic surface: 58.885

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs01056329
CHEMDIV-ZINC06894609