MMsINC Database Search


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MMsINC code: MMs01024976

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(C)c1ccccc1CCNCc1c2c(n(C)c1C(O)=O)cc(OC)cc2

InChI:

InChI=1/C21H24N2O4/c1-23-18-12-15(26-2)8-9-16(18)17(20(23)21(24)25)13-22-11-10-14-6-4-5-7-19(14)27-3/h4-9,12,22H,10-11,13H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4608 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -3.36174	SlogP: 3.85157	Reactive groups: 0

Topological Properties
Globularity: 0.0266194	Sterimol/B1: 2.69922	Sterimol/B2: 3.56763	Sterimol/B3: 3.92014
Sterimol/B4: 8.77758	Sterimol/L: 17.5311

Surface and Volume Properties
Accessible surface: 662.509	Positive charged surface: 484.485	Negative charged surface: 173.273	Volume: 362
Hydrophobic surface: 548.728	Hydrophilic surface: 113.781

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.