MMsINC Database Search


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

MMsINC code: MMs01230572

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C(Nc1cc(ccc1)CC)Cc1ccccc1

InChI:

InChI=1/C16H17NO/c1-2-13-9-6-10-15(11-13)17-16(18)12-14-7-4-3-5-8-14/h3-11H,2,12H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9964 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -4.40548	SlogP: 3.43014	Reactive groups: 0

Topological Properties
Globularity: 0.0575306	Sterimol/B1: 3.04832	Sterimol/B2: 3.15562	Sterimol/B3: 4.24591
Sterimol/B4: 5.29893	Sterimol/L: 16.4426

Surface and Volume Properties
Accessible surface: 498.643	Positive charged surface: 313.801	Negative charged surface: 184.842	Volume: 254.125
Hydrophobic surface: 437.605	Hydrophilic surface: 61.038

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.