MMsINC Database Search


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

MMsINC code: MMs00852699

Type: Neutral
Formula: C₁₈H₂₅N₃O₂

SMILES:

O=C1N(CCN1CC(=O)NC1CCCC1)Cc1ccccc1C

InChI:

InChI=1/C18H25N3O2/c1-14-6-2-3-7-15(14)12-20-10-11-21(18(20)23)13-17(22)19-16-8-4-5-9-16/h2-3,6-7,16H,4-5,8-13H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.419 kcal/mol

Physical Properties
Molecular Weight: 315.417 g/mol	logS: -2.9115	SlogP: 2.55782	Reactive groups: 0

Topological Properties
Globularity: 0.0570777	Sterimol/B1: 2.54344	Sterimol/B2: 3.51628	Sterimol/B3: 3.77133
Sterimol/B4: 6.7855	Sterimol/L: 17.7216

Surface and Volume Properties
Accessible surface: 590.815	Positive charged surface: 434.747	Negative charged surface: 156.068	Volume: 321.875
Hydrophobic surface: 525.037	Hydrophilic surface: 65.778

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.