MMsINC Database Search


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MMsINC code: MMs02132499

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(C(C)C)c1cc(NC(=O)c2ccccc2C)ccc1

InChI:

InChI=1/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8372 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.53359	SlogP: 4.03452	Reactive groups: 0

Topological Properties
Globularity: 0.0280408	Sterimol/B1: 2.34149	Sterimol/B2: 2.55599	Sterimol/B3: 3.84788
Sterimol/B4: 7.40229	Sterimol/L: 16.4256

Surface and Volume Properties
Accessible surface: 532.816	Positive charged surface: 326.509	Negative charged surface: 206.307	Volume: 278.125
Hydrophobic surface: 458.076	Hydrophilic surface: 74.74

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.