MMsINC Database Search


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MMsINC code: MMs02006750

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NCCc1cc2c(nc1O)cc(cc2)C

InChI:

InChI=1/C21H22N2O4/c1-13-4-5-14-9-15(21(25)23-19(14)8-13)6-7-22-20(24)16-10-17(26-2)12-18(11-16)27-3/h4-5,8-12H,6-7H2,1-3H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3976 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.47291	SlogP: 3.23849	Reactive groups: 0

Topological Properties
Globularity: 0.0356535	Sterimol/B1: 3.70747	Sterimol/B2: 3.77865	Sterimol/B3: 4.7432
Sterimol/B4: 5.61252	Sterimol/L: 21.0989

Surface and Volume Properties
Accessible surface: 658.263	Positive charged surface: 440.564	Negative charged surface: 212.389	Volume: 354
Hydrophobic surface: 524.256	Hydrophilic surface: 134.007

Pharmacophoric Properties
Hydrogen bond donors: 2	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.