MMsINC Database Search


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

MMsINC code: MMs02355228

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(NC(CCC)CCC)c1ccccc1

InChI:

InChI=1/C14H21NO/c1-3-8-13(9-4-2)15-14(16)12-10-6-5-7-11-12/h5-7,10-11,13H,3-4,8-9H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0718 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -3.61941	SlogP: 3.3852	Reactive groups: 0

Topological Properties
Globularity: 0.113885	Sterimol/B1: 2.41282	Sterimol/B2: 3.19884	Sterimol/B3: 3.53216
Sterimol/B4: 9.35948	Sterimol/L: 13.1389

Surface and Volume Properties
Accessible surface: 483.407	Positive charged surface: 326.998	Negative charged surface: 156.409	Volume: 245.125
Hydrophobic surface: 416.673	Hydrophilic surface: 66.734

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.