MMsINC Database Search


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

MMsINC code: MMs00269272

Type: Neutral
Formula: C₂₃H₂₉N₃O₂

SMILES:

O(Cc1ccccc1)c1cc2c([nH]c(C(=O)NCCN(CC)CC)c2C)cc1

InChI:

InChI=1/C23H29N3O2/c1-4-26(5-2)14-13-24-23(27)22-17(3)20-15-19(11-12-21(20)25-22)28-16-18-9-7-6-8-10-18/h6-12,15,25H,4-5,13-14,16H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5233 kcal/mol

Physical Properties
Molecular Weight: 379.504 g/mol	logS: -4.50489	SlogP: 4.39332	Reactive groups: 0

Topological Properties
Globularity: 0.0246514	Sterimol/B1: 2.35772	Sterimol/B2: 2.3638	Sterimol/B3: 4.93868
Sterimol/B4: 7.12058	Sterimol/L: 23.4273

Surface and Volume Properties
Accessible surface: 739.403	Positive charged surface: 479.716	Negative charged surface: 254.278	Volume: 394.375
Hydrophobic surface: 620.202	Hydrophilic surface: 119.201

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

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

MMs00269273
ASINEX-ZINC02332829