MMsINC Database Search


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

MMsINC code: MMs03807190

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

OC1CCNC(=O)NC1Cc1ccccc1

InChI:

InChI=1/C12H16N2O2/c15-11-6-7-13-12(16)14-10(11)8-9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2,(H2,13,14,16)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5151 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -1.58177	SlogP: 0.66147	Reactive groups: 0

Topological Properties
Globularity: 0.170746	Sterimol/B1: 3.03246	Sterimol/B2: 3.99404	Sterimol/B3: 4.24966
Sterimol/B4: 4.57686	Sterimol/L: 12.1421

Surface and Volume Properties
Accessible surface: 427.297	Positive charged surface: 280.606	Negative charged surface: 146.691	Volume: 216.125
Hydrophobic surface: 311.313	Hydrophilic surface: 115.984

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.