MMsINC Database Search


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

MMsINC code: MMs03646778

Type: Neutral
Formula: C₂₅H₃₃N₃O

SMILES:

O(CCC)c1ccc(cc1)-c1c2CCCCCCCCCCc2nc(N)c1C#N

InChI:

InChI=1/C25H33N3O/c1-2-17-29-20-15-13-19(14-16-20)24-21-11-9-7-5-3-4-6-8-10-12-23(21)28-25(27)22(24)18-26/h13-16H,2-12,17H2,1H3,(H2,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.122 kcal/mol

Physical Properties
Molecular Weight: 391.559 g/mol	logS: -7.69568	SlogP: 6.21062	Reactive groups: 0

Topological Properties
Globularity: 0.0706566	Sterimol/B1: 3.05273	Sterimol/B2: 3.83164	Sterimol/B3: 4.47715
Sterimol/B4: 9.20127	Sterimol/L: 17.6485

Surface and Volume Properties
Accessible surface: 680.196	Positive charged surface: 482.436	Negative charged surface: 196.166	Volume: 408.125
Hydrophobic surface: 513.838	Hydrophilic surface: 166.358

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.