MMsINC Database Search


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

MMsINC code: MMs00334432

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

OC(CNCc1cccnc1)c1ccccc1

InChI:

InChI=1/C14H16N2O/c17-14(13-6-2-1-3-7-13)11-16-10-12-5-4-8-15-9-12/h1-9,14,16-17H,10-11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9563 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -1.4326	SlogP: 2.2667	Reactive groups: 0

Topological Properties
Globularity: 0.0420321	Sterimol/B1: 2.73046	Sterimol/B2: 3.57855	Sterimol/B3: 3.88217
Sterimol/B4: 3.9594	Sterimol/L: 16.2997

Surface and Volume Properties
Accessible surface: 481.965	Positive charged surface: 316.173	Negative charged surface: 165.792	Volume: 238.625
Hydrophobic surface: 409.743	Hydrophilic surface: 72.222

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00334433
ASINEX-ZINC04413644