MMsINC Database Search


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MMsINC code: MMs01649146

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(C(=O)c1cc2c3CCCCc3[nH]c2cc1)CC(=O)c1cc(n(C)c1C)C

InChI:

InChI=1/C22H24N2O3/c1-13-10-17(14(2)24(13)3)21(25)12-27-22(26)15-8-9-20-18(11-15)16-6-4-5-7-19(16)23-20/h8-11,23H,4-7,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4859 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.20858	SlogP: 4.40088	Reactive groups: 0

Topological Properties
Globularity: 0.00811124	Sterimol/B1: 2.31128	Sterimol/B2: 2.93225	Sterimol/B3: 2.9784
Sterimol/B4: 7.37071	Sterimol/L: 21.0091

Surface and Volume Properties
Accessible surface: 659.237	Positive charged surface: 452.88	Negative charged surface: 199.949	Volume: 366.5
Hydrophobic surface: 553.679	Hydrophilic surface: 105.558

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.