MMsINC Database Search


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

MMsINC code: MMs00267172

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

OCCCc1nc2c(n1C(C)c1ccccc1)cccc2

InChI:

InChI=1/C18H20N2O/c1-14(15-8-3-2-4-9-15)20-17-11-6-5-10-16(17)19-18(20)12-7-13-21/h2-6,8-11,14,21H,7,12-13H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.021 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.65978	SlogP: 3.66597	Reactive groups: 0

Topological Properties
Globularity: 0.173977	Sterimol/B1: 2.26638	Sterimol/B2: 2.31429	Sterimol/B3: 5.83972
Sterimol/B4: 6.68916	Sterimol/L: 13.5805

Surface and Volume Properties
Accessible surface: 505.533	Positive charged surface: 338.241	Negative charged surface: 167.292	Volume: 288.625
Hydrophobic surface: 417.912	Hydrophilic surface: 87.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.