MMsINC Database Search


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MMsINC code: MMs01025057

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(C)c1cc(ccc1)CNCc1c2c(n(CC)c1C(O)=O)cc(cc2)C

InChI:

InChI=1/C21H24N2O3/c1-4-23-19-10-14(2)8-9-17(19)18(20(23)21(24)25)13-22-12-15-6-5-7-16(11-15)26-3/h5-11,22H,4,12-13H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3807 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.05102	SlogP: 4.76542	Reactive groups: 0

Topological Properties
Globularity: 0.0790573	Sterimol/B1: 3.17024	Sterimol/B2: 3.95539	Sterimol/B3: 4.48903
Sterimol/B4: 8.20123	Sterimol/L: 16.6844

Surface and Volume Properties
Accessible surface: 645.295	Positive charged surface: 437.488	Negative charged surface: 202.674	Volume: 353.75
Hydrophobic surface: 515.366	Hydrophilic surface: 129.929

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.