MMsINC Database Search


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

MMsINC code: MMs00852455

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

O=C(NCCn1c2c(cccc2)cc1)C(C)C

InChI:

InChI=1/C14H18N2O/c1-11(2)14(17)15-8-10-16-9-7-12-5-3-4-6-13(12)16/h3-7,9,11H,8,10H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2533 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -2.15226	SlogP: 2.6799	Reactive groups: 0

Topological Properties
Globularity: 0.0641621	Sterimol/B1: 2.32354	Sterimol/B2: 3.77429	Sterimol/B3: 4.40501
Sterimol/B4: 5.67324	Sterimol/L: 15.1125

Surface and Volume Properties
Accessible surface: 484.106	Positive charged surface: 306.521	Negative charged surface: 172.2	Volume: 243.125
Hydrophobic surface: 391.212	Hydrophilic surface: 92.894

Pharmacophoric Properties
Hydrogen bond donors: 1	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.