MMsINC Database Search


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

MMsINC code: MMs03158541

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

O=C(NCCCC)c1[nH]c2c(cc(cc2)C)c1

InChI:

InChI=1/C14H18N2O/c1-3-4-7-15-14(17)13-9-11-8-10(2)5-6-12(11)16-13/h5-6,8-9,16H,3-4,7H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8077 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -3.49195	SlogP: 3.00622	Reactive groups: 0

Topological Properties
Globularity: 0.011151	Sterimol/B1: 2.37529	Sterimol/B2: 2.51432	Sterimol/B3: 3.27894
Sterimol/B4: 5.14928	Sterimol/L: 17.6328

Surface and Volume Properties
Accessible surface: 498.221	Positive charged surface: 320.974	Negative charged surface: 171.368	Volume: 241.875
Hydrophobic surface: 402.265	Hydrophilic surface: 95.956

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.