MMsINC Database Search


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

MMsINC code: MMs00271832

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(CCNCC(O)Cn1c2c(c3c1cccc3)cccc2)C

InChI:

InChI=1/C18H22N2O2/c1-22-11-10-19-12-14(21)13-20-17-8-4-2-6-15(17)16-7-3-5-9-18(16)20/h2-9,14,19,21H,10-13H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9866 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.12251	SlogP: 2.6578	Reactive groups: 0

Topological Properties
Globularity: 0.0778292	Sterimol/B1: 2.31602	Sterimol/B2: 5.12552	Sterimol/B3: 5.28391
Sterimol/B4: 6.75947	Sterimol/L: 16.0342

Surface and Volume Properties
Accessible surface: 578.136	Positive charged surface: 399.868	Negative charged surface: 166.738	Volume: 307.5
Hydrophobic surface: 533.08	Hydrophilic surface: 45.056

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00271833
ASINEX-ZINC02459138