MMsINC Database Search


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MMsINC code: MMs00510725

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O=C1N(CCC1)CCOC(=O)c1ccccc1NC(=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5207 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.50963	SlogP: 3.02652	Reactive groups: 0

Topological Properties
Globularity: 0.050974	Sterimol/B1: 2.25011	Sterimol/B2: 3.62298	Sterimol/B3: 4.25032
Sterimol/B4: 9.55266	Sterimol/L: 17.9701

Surface and Volume Properties
Accessible surface: 644.716	Positive charged surface: 423.206	Negative charged surface: 221.51	Volume: 354.625
Hydrophobic surface: 566.658	Hydrophilic surface: 78.058

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.