MMsINC Database Search


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

MMsINC code: MMs02323587

Type: Neutral
Formula: C₁₃H₂₁NO

SMILES:

OC(Cc1ncc(cc1)CC)(C(C)C)C

InChI:

InChI=1/C13H21NO/c1-5-11-6-7-12(14-9-11)8-13(4,15)10(2)3/h6-7,9-10,15H,5,8H2,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.106 kcal/mol

Physical Properties
Molecular Weight: 207.317 g/mol	logS: -1.8458	SlogP: 2.59344	Reactive groups: 0

Topological Properties
Globularity: 0.0786739	Sterimol/B1: 2.99039	Sterimol/B2: 3.42509	Sterimol/B3: 3.90719
Sterimol/B4: 4.04897	Sterimol/L: 14.6764

Surface and Volume Properties
Accessible surface: 448.734	Positive charged surface: 316.221	Negative charged surface: 132.513	Volume: 230.875
Hydrophobic surface: 338.566	Hydrophilic surface: 110.168

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.