MMsINC Database Search


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MMsINC code: MMs00161855

Type: Neutral
Formula: C₂₁H₂₄N₂O₅

SMILES:

O(C)c1c(cccc1OC)C(=O)N1CCN(CC1)C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C21H24N2O5/c1-26-16-9-7-15(8-10-16)20(24)22-11-13-23(14-12-22)21(25)17-5-4-6-18(27-2)19(17)28-3/h4-10H,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.232 kcal/mol

Physical Properties
Molecular Weight: 384.432 g/mol	logS: -3.55948	SlogP: 2.3106	Reactive groups: 0

Topological Properties
Globularity: 0.0482713	Sterimol/B1: 3.41054	Sterimol/B2: 4.55206	Sterimol/B3: 4.99217
Sterimol/B4: 5.2657	Sterimol/L: 20.6622

Surface and Volume Properties
Accessible surface: 648.464	Positive charged surface: 480.723	Negative charged surface: 167.741	Volume: 366.5
Hydrophobic surface: 564.112	Hydrophilic surface: 84.352

Pharmacophoric Properties
Hydrogen bond donors: 0	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.