MMsINC Database Search


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

MMsINC code: MMs02317801

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

O=C1N2C(CC1N1CCCCC1)CCc1c2cccc1

InChI:

InChI=1/C17H22N2O/c20-17-16(18-10-4-1-5-11-18)12-14-9-8-13-6-2-3-7-15(13)19(14)17/h2-3,6-7,14,16H,1,4-5,8-12H2/t14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5847 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -2.86927	SlogP: 2.59257	Reactive groups: 0

Topological Properties
Globularity: 0.07783	Sterimol/B1: 2.92571	Sterimol/B2: 3.35571	Sterimol/B3: 3.94853
Sterimol/B4: 6.32512	Sterimol/L: 14.3897

Surface and Volume Properties
Accessible surface: 498.241	Positive charged surface: 362.988	Negative charged surface: 135.253	Volume: 276.75
Hydrophobic surface: 475.656	Hydrophilic surface: 22.585

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02317802
NCID-ZINC01684349