MMsINC Database Search


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

MMsINC code: MMs03824699

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

OC(=O)C(n1c2c(nc1Cc1ccccc1)cccc2)CC

InChI:

InChI=1/C18H18N2O2/c1-2-15(18(21)22)20-16-11-7-6-10-14(16)19-17(20)12-13-8-4-3-5-9-13/h3-11,15H,2,12H2,1H3,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6897 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.85816	SlogP: 3.75827	Reactive groups: 0

Topological Properties
Globularity: 0.193777	Sterimol/B1: 1.969	Sterimol/B2: 3.24656	Sterimol/B3: 4.71893
Sterimol/B4: 9.3236	Sterimol/L: 12.9889

Surface and Volume Properties
Accessible surface: 520.895	Positive charged surface: 312.471	Negative charged surface: 208.423	Volume: 290.25
Hydrophobic surface: 418.249	Hydrophilic surface: 102.646

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

MMs03824700
PUBCHEM-ZINC06621332