MMsINC Database Search


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

MMsINC code: MMs03511989

Type: Neutral
Formula: C₁₆H₁₈FN₃

SMILES:

Fc1ccccc1C(N1CCNCC1)c1ncccc1

InChI:

InChI=1/C16H18FN3/c17-14-6-2-1-5-13(14)16(15-7-3-4-8-19-15)20-11-9-18-10-12-20/h1-8,16,18H,9-12H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.271 kcal/mol

Physical Properties
Molecular Weight: 271.339 g/mol	logS: -2.12977	SlogP: 2.3108	Reactive groups: 0

Topological Properties
Globularity: 0.200785	Sterimol/B1: 2.60382	Sterimol/B2: 2.83976	Sterimol/B3: 4.72039
Sterimol/B4: 8.83173	Sterimol/L: 11.3103

Surface and Volume Properties
Accessible surface: 488.288	Positive charged surface: 345.401	Negative charged surface: 142.888	Volume: 266.75
Hydrophobic surface: 454.192	Hydrophilic surface: 34.096

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03511990
PUBCHEM-ZINC06045474