MMsINC Database Search


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MMsINC code: MMs02092872

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

Oc1ccc(cc1)CC(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C16H17NO2/c1-11-7-12(2)9-14(8-11)17-16(19)10-13-3-5-15(18)6-4-13/h3-9,18H,10H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6018 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -4.00223	SlogP: 3.19021	Reactive groups: 0

Topological Properties
Globularity: 0.060609	Sterimol/B1: 2.6448	Sterimol/B2: 3.2371	Sterimol/B3: 4.08445
Sterimol/B4: 6.30726	Sterimol/L: 15.931

Surface and Volume Properties
Accessible surface: 514.283	Positive charged surface: 329.104	Negative charged surface: 185.179	Volume: 261
Hydrophobic surface: 425.652	Hydrophilic surface: 88.631

Pharmacophoric Properties
Hydrogen bond donors: 2	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.