MMsINC Database Search


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

MMsINC code: MMs02123092

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O=C(N)C(C1CCCCC1)c1ccccc1

InChI:

InChI=1/C14H19NO/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12-13H,2,5-6,9-10H2,(H2,15,16)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0965 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -4.3743	SlogP: 2.8358	Reactive groups: 0

Topological Properties
Globularity: 0.179023	Sterimol/B1: 3.55977	Sterimol/B2: 3.6798	Sterimol/B3: 4.03408
Sterimol/B4: 6.3314	Sterimol/L: 12.2371

Surface and Volume Properties
Accessible surface: 433.911	Positive charged surface: 302.227	Negative charged surface: 131.684	Volume: 230.5
Hydrophobic surface: 350.202	Hydrophilic surface: 83.709

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.