MMsINC Database Search


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

MMsINC code: MMs00019844

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(Nc1ccc(cc1)C(C)C)C

InChI:

InChI=1/C11H15NO/c1-8(2)10-4-6-11(7-5-10)12-9(3)13/h4-8H,1-3H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5129 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -3.09869	SlogP: 2.7684	Reactive groups: 0

Topological Properties
Globularity: 0.074684	Sterimol/B1: 2.46325	Sterimol/B2: 3.56571	Sterimol/B3: 4.01678
Sterimol/B4: 4.71223	Sterimol/L: 13.1573

Surface and Volume Properties
Accessible surface: 411.604	Positive charged surface: 264.401	Negative charged surface: 147.203	Volume: 190.875
Hydrophobic surface: 316.775	Hydrophilic surface: 94.829

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.