MMsINC Database Search


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MMsINC code: MMs00465820

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(C(CCC)c1ccccc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C17H19NO2/c1-2-9-16(14-10-5-3-6-11-14)20-17(19)18-15-12-7-4-8-13-15/h3-8,10-13,16H,2,9H2,1H3,(H,18,19)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8095 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.47589	SlogP: 4.872	Reactive groups: 0

Topological Properties
Globularity: 0.120965	Sterimol/B1: 2.0496	Sterimol/B2: 3.6406	Sterimol/B3: 4.1556
Sterimol/B4: 7.95826	Sterimol/L: 15.7718

Surface and Volume Properties
Accessible surface: 537.101	Positive charged surface: 333.73	Negative charged surface: 203.371	Volume: 279.25
Hydrophobic surface: 476.458	Hydrophilic surface: 60.643

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.