MMsINC Database Search


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MMsINC code: MMs01648573

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(CCN1C(=O)C(NC1=O)(CC)c1ccccc1)c1ccccc1C(=O)C

InChI:

InChI=1/C21H22N2O4/c1-3-21(16-9-5-4-6-10-16)19(25)23(20(26)22-21)13-14-27-18-12-8-7-11-17(18)15(2)24/h4-12H,3,13-14H2,1-2H3,(H,22,26)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1865 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.48836	SlogP: 3.4368	Reactive groups: 0

Topological Properties
Globularity: 0.225446	Sterimol/B1: 2.59816	Sterimol/B2: 4.47165	Sterimol/B3: 5.44444
Sterimol/B4: 8.75334	Sterimol/L: 14.2704

Surface and Volume Properties
Accessible surface: 607.961	Positive charged surface: 366.89	Negative charged surface: 241.071	Volume: 352.25
Hydrophobic surface: 507.303	Hydrophilic surface: 100.658

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.