MMsINC Database Search


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MMsINC code: MMs01581475

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O=C(CCC(=O)NCc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C18H19NO2/c1-14-7-9-15(10-8-14)13-19-18(21)12-11-17(20)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7974 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -3.86802	SlogP: 3.54072	Reactive groups: 0

Topological Properties
Globularity: 0.0289887	Sterimol/B1: 3.05073	Sterimol/B2: 3.61705	Sterimol/B3: 3.61842
Sterimol/B4: 4.66607	Sterimol/L: 19.96

Surface and Volume Properties
Accessible surface: 576.305	Positive charged surface: 346.596	Negative charged surface: 229.709	Volume: 291.75
Hydrophobic surface: 491.525	Hydrophilic surface: 84.78

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.