MMsINC Database Search


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MMsINC code: MMs00447770

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C(NCCc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C16H17NO/c18-16(13-15-9-5-2-6-10-15)17-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6269 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.42185	SlogP: 2.58794	Reactive groups: 0

Topological Properties
Globularity: 0.067958	Sterimol/B1: 2.21879	Sterimol/B2: 3.6183	Sterimol/B3: 3.61975
Sterimol/B4: 4.59912	Sterimol/L: 16.6101

Surface and Volume Properties
Accessible surface: 514.562	Positive charged surface: 313.152	Negative charged surface: 201.41	Volume: 254.375
Hydrophobic surface: 470.8	Hydrophilic surface: 43.762

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

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Ions/Tautomers related molecules: no related molecules available.