MMsINC Database Search


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

MMsINC code: MMs02218525

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(N(Cc1ccccc1)Cc1ccccc1)NCC

InChI:

InChI=1/C17H20N2O/c1-2-18-17(20)19(13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7142 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -3.36135	SlogP: 3.9511	Reactive groups: 0

Topological Properties
Globularity: 0.0980929	Sterimol/B1: 2.50147	Sterimol/B2: 2.6659	Sterimol/B3: 4.21548
Sterimol/B4: 9.70941	Sterimol/L: 14.0281

Surface and Volume Properties
Accessible surface: 518.374	Positive charged surface: 320.548	Negative charged surface: 197.826	Volume: 284.625
Hydrophobic surface: 459.538	Hydrophilic surface: 58.836

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.