MMsINC Database Search


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

MMsINC code: MMs03807057

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C(Cc1ccccc1)C(N)Cc1ccccc1

InChI:

InChI=1/C16H17NO/c17-15(11-13-7-3-1-4-8-13)16(18)12-14-9-5-2-6-10-14/h1-10,15H,11-12,17H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1279 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.27199	SlogP: 2.36814	Reactive groups: 1

Topological Properties
Globularity: 0.0728357	Sterimol/B1: 3.55875	Sterimol/B2: 3.6294	Sterimol/B3: 3.84218
Sterimol/B4: 4.16005	Sterimol/L: 16.3572

Surface and Volume Properties
Accessible surface: 495.454	Positive charged surface: 287.542	Negative charged surface: 207.913	Volume: 253.375
Hydrophobic surface: 426.773	Hydrophilic surface: 68.681

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03807058
PUBCHEM-ZINC06580464