MMsINC Database Search


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

MMsINC code: MMs03679955

Type: Neutral
Formula: C₂₁H₂₉N₃O

SMILES:

O=C(N)c1c(-c2cccnc2)c(n(CC2CCCCC2)c1C)CCC

InChI:

InChI=1/C21H29N3O/c1-3-8-18-20(17-11-7-12-23-13-17)19(21(22)25)15(2)24(18)14-16-9-5-4-6-10-16/h7,11-13,16H,3-6,8-10,14H2,1-2H3,(H2,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6208 kcal/mol

Physical Properties
Molecular Weight: 339.483 g/mol	logS: -4.66061	SlogP: 4.75659	Reactive groups: 0

Topological Properties
Globularity: 0.150835	Sterimol/B1: 2.06678	Sterimol/B2: 3.66737	Sterimol/B3: 4.86023
Sterimol/B4: 10.2667	Sterimol/L: 15.2702

Surface and Volume Properties
Accessible surface: 612.564	Positive charged surface: 455.004	Negative charged surface: 157.56	Volume: 357.875
Hydrophobic surface: 479.724	Hydrophilic surface: 132.84

Pharmacophoric Properties
Hydrogen bond donors: 1	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.