MMsINC Database Search


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

MMsINC code: MMs02914224

Type: Neutral
Formula: C₁₅H₂₃NO

SMILES:

O=C(N(Cc1ccccc1)CC)C(CCC)C

InChI:

InChI=1/C15H23NO/c1-4-9-13(3)15(17)16(5-2)12-14-10-7-6-8-11-14/h6-8,10-11,13H,4-5,9,12H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2811 kcal/mol

Physical Properties
Molecular Weight: 233.355 g/mol	logS: -3.19357	SlogP: 3.7377	Reactive groups: 0

Topological Properties
Globularity: 0.102674	Sterimol/B1: 3.01576	Sterimol/B2: 3.03267	Sterimol/B3: 3.97295
Sterimol/B4: 7.52963	Sterimol/L: 13.7314

Surface and Volume Properties
Accessible surface: 492.913	Positive charged surface: 331.2	Negative charged surface: 161.713	Volume: 263.25
Hydrophobic surface: 410.61	Hydrophilic surface: 82.303

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.