MMsINC Database Search


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

MMsINC code: MMs00055397

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

O(C)c1ccc(cc1)C(=O)N1CCNCC1

InChI:

InChI=1/C12H16N2O2/c1-16-11-4-2-10(3-5-11)12(15)14-8-6-13-7-9-14/h2-5,13H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5035 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -1.39118	SlogP: 0.7406	Reactive groups: 0

Topological Properties
Globularity: 0.0881239	Sterimol/B1: 2.83615	Sterimol/B2: 3.74365	Sterimol/B3: 3.88128
Sterimol/B4: 4.15955	Sterimol/L: 14.2476

Surface and Volume Properties
Accessible surface: 436.69	Positive charged surface: 335.66	Negative charged surface: 101.029	Volume: 217.625
Hydrophobic surface: 364.596	Hydrophilic surface: 72.094

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00055398
APOLLO-ZINC02578522