MMsINC Database Search


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MMsINC code: MMs00610203

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)CCCc2ccccc2)cc1)CC

InChI:

InChI=1/C19H21NO3/c1-2-23-19(22)16-11-13-17(14-12-16)20-18(21)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-14H,2,6,9-10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3081 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.52242	SlogP: 3.82467	Reactive groups: 0

Topological Properties
Globularity: 0.0309818	Sterimol/B1: 3.38318	Sterimol/B2: 3.78777	Sterimol/B3: 4.19414
Sterimol/B4: 4.26544	Sterimol/L: 21.1807

Surface and Volume Properties
Accessible surface: 619.93	Positive charged surface: 399.985	Negative charged surface: 219.945	Volume: 316.125
Hydrophobic surface: 516.443	Hydrophilic surface: 103.487

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.