MMsINC Database Search


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MMsINC code: MMs01508621

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O1CCN(CC1)c1ccccc1NC(=O)Cc1c2c(oc1)cc(OC)cc2

InChI:

InChI=1/C21H22N2O4/c1-25-16-6-7-17-15(14-27-20(17)13-16)12-21(24)22-18-4-2-3-5-19(18)23-8-10-26-11-9-23/h2-7,13-14H,8-12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.715 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -5.13094	SlogP: 3.45917	Reactive groups: 0

Topological Properties
Globularity: 0.0745396	Sterimol/B1: 3.19074	Sterimol/B2: 4.29567	Sterimol/B3: 4.6949
Sterimol/B4: 6.03193	Sterimol/L: 18.1375

Surface and Volume Properties
Accessible surface: 639.385	Positive charged surface: 456.546	Negative charged surface: 179.257	Volume: 349.625
Hydrophobic surface: 566.354	Hydrophilic surface: 73.031

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.