MMsINC Database Search


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

MMsINC code: MMs02614316

Type: Neutral
Formula: C₂₃H₂₇N₅O₂

SMILES:

O1CCN(CC1)CCCNC(=O)c1ccc(nc1)-c1cn(nc1)-c1ccc(cc1)C

InChI:

InChI=1/C23H27N5O2/c1-18-3-6-21(7-4-18)28-17-20(16-26-28)22-8-5-19(15-25-22)23(29)24-9-2-10-27-11-13-30-14-12-27/h3-8,15-17H,2,9-14H2,1H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.109 kcal/mol

Physical Properties
Molecular Weight: 405.502 g/mol	logS: -3.68702	SlogP: 2.69482	Reactive groups: 0

Topological Properties
Globularity: 0.00939484	Sterimol/B1: 2.34122	Sterimol/B2: 2.91287	Sterimol/B3: 3.40215
Sterimol/B4: 9.18406	Sterimol/L: 23.7445

Surface and Volume Properties
Accessible surface: 741.946	Positive charged surface: 519.95	Negative charged surface: 221.996	Volume: 403.5
Hydrophobic surface: 639.416	Hydrophilic surface: 102.53

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs02614317
PEAKDALE-ZINC01738085