MMsINC Database Search


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

MMsINC code: MMs03236219

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(NCc1ccccc1)CCCC

InChI:

InChI=1/C12H17NO/c1-2-3-9-12(14)13-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.0538 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.77058	SlogP: 2.7594	Reactive groups: 0

Topological Properties
Globularity: 0.0560246	Sterimol/B1: 2.81423	Sterimol/B2: 3.60345	Sterimol/B3: 3.62
Sterimol/B4: 3.62097	Sterimol/L: 15.8101

Surface and Volume Properties
Accessible surface: 457.004	Positive charged surface: 309.353	Negative charged surface: 147.651	Volume: 211
Hydrophobic surface: 382.765	Hydrophilic surface: 74.239

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.