MMsINC Database Search


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MMsINC code: MMs00134954

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O(C)c1ccc(cc1)CCNC(=O)c1ccccc1

InChI:

InChI=1/C16H17NO2/c1-19-15-9-7-13(8-10-15)11-12-17-16(18)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7805 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.41076	SlogP: 2.66767	Reactive groups: 0

Topological Properties
Globularity: 0.0436618	Sterimol/B1: 2.92861	Sterimol/B2: 3.10765	Sterimol/B3: 4.32427
Sterimol/B4: 4.3984	Sterimol/L: 18.5099

Surface and Volume Properties
Accessible surface: 527.71	Positive charged surface: 333.498	Negative charged surface: 194.212	Volume: 261.125
Hydrophobic surface: 472.809	Hydrophilic surface: 54.901

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.