MMsINC Database Search


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

MMsINC code: MMs01220446

Type: Neutral
Formula: C₂₁H₂₉N₃O

SMILES:

O=C(N1CCCCC1)c1c(n(nc1CCC)-c1ccccc1)C(C)C

InChI:

InChI=1/C21H29N3O/c1-4-11-18-19(21(25)23-14-9-6-10-15-23)20(16(2)3)24(22-18)17-12-7-5-8-13-17/h5,7-8,12-13,16H,4,6,9-11,14-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2242 kcal/mol

Physical Properties
Molecular Weight: 339.483 g/mol	logS: -4.08039	SlogP: 4.57427	Reactive groups: 0

Topological Properties
Globularity: 0.183383	Sterimol/B1: 2.37702	Sterimol/B2: 4.03068	Sterimol/B3: 4.64464
Sterimol/B4: 9.20445	Sterimol/L: 14.5053

Surface and Volume Properties
Accessible surface: 593.356	Positive charged surface: 401.96	Negative charged surface: 191.395	Volume: 357.75
Hydrophobic surface: 513.972	Hydrophilic surface: 79.384

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.