MMsINC Database Search


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MMsINC code: MMs03807066

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O=C1CCN(C1)C(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1

InChI:

InChI=1/C21H22N2O4/c24-18-11-12-23(14-18)20(25)19(13-16-7-3-1-4-8-16)22-21(26)27-15-17-9-5-2-6-10-17/h1-10,19H,11-15H2,(H,22,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.847 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -3.86589	SlogP: 2.59187	Reactive groups: 0

Topological Properties
Globularity: 0.0692862	Sterimol/B1: 2.42179	Sterimol/B2: 3.11977	Sterimol/B3: 4.02833
Sterimol/B4: 10.2163	Sterimol/L: 17.7402

Surface and Volume Properties
Accessible surface: 666.206	Positive charged surface: 389.366	Negative charged surface: 276.841	Volume: 352
Hydrophobic surface: 534.356	Hydrophilic surface: 131.85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.