MMsINC Database Search


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

MMsINC code: MMs02678887

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O=C(NCc1ccccc1)N1CCc2c(C1)cccc2

InChI:

InChI=1/C17H18N2O/c20-17(18-12-14-6-2-1-3-7-14)19-11-10-15-8-4-5-9-16(15)13-19/h1-9H,10-13H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3707 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.21801	SlogP: 3.48727	Reactive groups: 0

Topological Properties
Globularity: 0.0844046	Sterimol/B1: 3.62942	Sterimol/B2: 3.69214	Sterimol/B3: 3.72855
Sterimol/B4: 6.27076	Sterimol/L: 14.6407

Surface and Volume Properties
Accessible surface: 526.82	Positive charged surface: 328.065	Negative charged surface: 198.755	Volume: 273
Hydrophobic surface: 476.813	Hydrophilic surface: 50.007

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