MMsINC Database Search


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

MMsINC code: MMs00594682

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O(C)c1ccc(cc1)-c1nc2c(n1CCC)cccc2

InChI:

InChI=1/C17H18N2O/c1-3-12-19-16-7-5-4-6-15(16)18-17(19)13-8-10-14(20-2)11-9-13/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0996 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -4.96361	SlogP: 4.3883	Reactive groups: 0

Topological Properties
Globularity: 0.0271117	Sterimol/B1: 2.11031	Sterimol/B2: 2.59331	Sterimol/B3: 3.05919
Sterimol/B4: 8.52425	Sterimol/L: 15.7969

Surface and Volume Properties
Accessible surface: 507.564	Positive charged surface: 333.205	Negative charged surface: 174.359	Volume: 275
Hydrophobic surface: 455.509	Hydrophilic surface: 52.055

Pharmacophoric Properties
Hydrogen bond donors: 0	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.