MMsINC Database Search


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

MMsINC code: MMs00081457

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

O=C(Nc1ccccc1)N1CCCCC1CC

InChI:

InChI=1/C14H20N2O/c1-2-13-10-6-7-11-16(13)14(17)15-12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3,(H,15,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7681 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -2.60533	SlogP: 3.483	Reactive groups: 0

Topological Properties
Globularity: 0.0670809	Sterimol/B1: 2.51389	Sterimol/B2: 2.73287	Sterimol/B3: 3.71398
Sterimol/B4: 7.66929	Sterimol/L: 13.3888

Surface and Volume Properties
Accessible surface: 468.027	Positive charged surface: 329.74	Negative charged surface: 138.287	Volume: 244.5
Hydrophobic surface: 425.272	Hydrophilic surface: 42.755

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.