MMsINC Database Search


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MMsINC code: MMs02338969

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

O=C(c1ccccc1C(=O)NCC)c1ccccc1

InChI:

InChI=1/C16H15NO2/c1-2-17-16(19)14-11-7-6-10-13(14)15(18)12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0982 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -3.93103	SlogP: 2.6673	Reactive groups: 0

Topological Properties
Globularity: 0.16144	Sterimol/B1: 2.51921	Sterimol/B2: 4.10498	Sterimol/B3: 4.26098
Sterimol/B4: 8.74955	Sterimol/L: 12.4211

Surface and Volume Properties
Accessible surface: 493.538	Positive charged surface: 286.432	Negative charged surface: 207.106	Volume: 255.5
Hydrophobic surface: 417.401	Hydrophilic surface: 76.137

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.