MMsINC Database Search


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

MMsINC code: MMs03435928

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

O=C1N(c2c(cccc2)C1C1=NCCCC1)CC

InChI:

InChI=1/C15H18N2O/c1-2-17-13-9-4-3-7-11(13)14(15(17)18)12-8-5-6-10-16-12/h3-4,7,9,14H,2,5-6,8,10H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9312 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -2.72704	SlogP: 2.7616	Reactive groups: 0

Topological Properties
Globularity: 0.167511	Sterimol/B1: 2.22123	Sterimol/B2: 2.56809	Sterimol/B3: 5.06149
Sterimol/B4: 8.17556	Sterimol/L: 11.5516

Surface and Volume Properties
Accessible surface: 468.638	Positive charged surface: 337.296	Negative charged surface: 131.343	Volume: 248.875
Hydrophobic surface: 415.079	Hydrophilic surface: 53.559

Pharmacophoric Properties
Hydrogen bond donors: 0	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.