MMsINC Database Search


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

MMsINC code: MMs00611722

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O1CCCC1CNC(=O)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C14H16N2O2/c17-14(15-9-11-5-3-7-18-11)13-8-10-4-1-2-6-12(10)16-13/h1-2,4,6,8,11,16H,3,5,7,9H2,(H,15,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8464 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.66885	SlogP: 2.0767	Reactive groups: 0

Topological Properties
Globularity: 0.0210266	Sterimol/B1: 2.99596	Sterimol/B2: 3.10564	Sterimol/B3: 3.91997
Sterimol/B4: 4.58951	Sterimol/L: 16.2993

Surface and Volume Properties
Accessible surface: 491.646	Positive charged surface: 318.112	Negative charged surface: 167.97	Volume: 239.5
Hydrophobic surface: 411.829	Hydrophilic surface: 79.817

Pharmacophoric Properties
Hydrogen bond donors: 2	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.