MMsINC Database Search


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

MMsINC code: MMs02777380

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O=C(N1CC(CC1)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C18H19NO/c1-14-7-9-16(10-8-14)18(20)19-12-11-17(13-19)15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.974 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -3.95348	SlogP: 3.62472	Reactive groups: 0

Topological Properties
Globularity: 0.0499559	Sterimol/B1: 2.86888	Sterimol/B2: 3.80859	Sterimol/B3: 3.88975
Sterimol/B4: 5.2203	Sterimol/L: 17.3331

Surface and Volume Properties
Accessible surface: 526.212	Positive charged surface: 321.555	Negative charged surface: 204.656	Volume: 277.25
Hydrophobic surface: 488.697	Hydrophilic surface: 37.515

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.