MMsINC Database Search


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

MMsINC code: MMs02798494

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O(CC)c1ccccc1Nc1ncc(cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C20H25N3O2/c1-2-25-18-11-7-6-10-17(18)23-19-13-12-15(14-21-19)20(24)22-16-8-4-3-5-9-16/h6-7,10-14,16H,2-5,8-9H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4826 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -4.05318	SlogP: 4.2864	Reactive groups: 0

Topological Properties
Globularity: 0.0379931	Sterimol/B1: 2.43094	Sterimol/B2: 2.65921	Sterimol/B3: 4.46767
Sterimol/B4: 7.26665	Sterimol/L: 19.7646

Surface and Volume Properties
Accessible surface: 640.342	Positive charged surface: 459.449	Negative charged surface: 180.893	Volume: 343.625
Hydrophobic surface: 552.862	Hydrophilic surface: 87.48

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: no related molecules available.