MMsINC Database Search


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

MMsINC code: MMs02999950

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O=C(Nc1c2ncccc2ccc1)CCCC

InChI:

InChI=1/C14H16N2O/c1-2-3-9-13(17)16-12-8-4-6-11-7-5-10-15-14(11)12/h4-8,10H,2-3,9H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2291 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -3.41508	SlogP: 3.3635	Reactive groups: 0

Topological Properties
Globularity: 0.0183391	Sterimol/B1: 2.55405	Sterimol/B2: 3.23223	Sterimol/B3: 4.84947
Sterimol/B4: 4.98906	Sterimol/L: 15.8237

Surface and Volume Properties
Accessible surface: 478.212	Positive charged surface: 327.66	Negative charged surface: 144.81	Volume: 236.125
Hydrophobic surface: 401.282	Hydrophilic surface: 76.93

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.