MMsINC Database Search


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MMsINC code: MMs00112192

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C(NC(CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H17NO/c1-2-15(13-9-5-3-6-10-13)17-16(18)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3,(H,17,18)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7451 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.82789	SlogP: 3.6632	Reactive groups: 0

Topological Properties
Globularity: 0.0884083	Sterimol/B1: 2.17605	Sterimol/B2: 2.47883	Sterimol/B3: 4.19018
Sterimol/B4: 7.38307	Sterimol/L: 14.0475

Surface and Volume Properties
Accessible surface: 478.029	Positive charged surface: 273.956	Negative charged surface: 204.072	Volume: 251.875
Hydrophobic surface: 436.784	Hydrophilic surface: 41.245

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.