MMsINC Database Search


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

MMsINC code: MMs03384437

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(C(NCCCC)(C)c1ccccc1)C

InChI:

InChI=1/C14H21NO/c1-4-5-11-15-14(3,12(2)16)13-9-7-6-8-10-13/h6-10,15H,4-5,11H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8229 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -2.8355	SlogP: 3.192	Reactive groups: 0

Topological Properties
Globularity: 0.129127	Sterimol/B1: 3.70398	Sterimol/B2: 4.01124	Sterimol/B3: 4.19464
Sterimol/B4: 5.53426	Sterimol/L: 14.5949

Surface and Volume Properties
Accessible surface: 471.883	Positive charged surface: 301.769	Negative charged surface: 170.114	Volume: 243.75
Hydrophobic surface: 401.964	Hydrophilic surface: 69.919

Pharmacophoric Properties
Hydrogen bond donors: 1	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.