MMsINC Database Search


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

MMsINC code: MMs02818685

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O=C1c2c(CCC1CCc1ccncc1)cccc2

InChI:

InChI=1/C17H17NO/c19-17-15(6-5-13-9-11-18-12-10-13)8-7-14-3-1-2-4-16(14)17/h1-4,9-12,15H,5-8H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0831 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -3.23181	SlogP: 3.45944	Reactive groups: 0

Topological Properties
Globularity: 0.0451193	Sterimol/B1: 3.16387	Sterimol/B2: 3.30116	Sterimol/B3: 3.59188
Sterimol/B4: 4.90123	Sterimol/L: 15.6242

Surface and Volume Properties
Accessible surface: 493.081	Positive charged surface: 336.346	Negative charged surface: 156.735	Volume: 259.875
Hydrophobic surface: 457.257	Hydrophilic surface: 35.824

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.