MMsINC Database Search


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MMsINC code: MMs01562046

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(OC(C(=O)Nc1ccc(cc1)C)C)=O

InChI:

InChI=1/C21H22N2O4/c1-14-5-9-17(10-6-14)22-20(25)15(2)27-21(26)16-7-11-18(12-8-16)23-13-3-4-19(23)24/h5-12,15H,3-4,13H2,1-2H3,(H,22,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4802 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.8928	SlogP: 3.30582	Reactive groups: 0

Topological Properties
Globularity: 0.0243118	Sterimol/B1: 2.48228	Sterimol/B2: 3.00968	Sterimol/B3: 3.85563
Sterimol/B4: 7.73041	Sterimol/L: 20.7885

Surface and Volume Properties
Accessible surface: 659.485	Positive charged surface: 403.736	Negative charged surface: 255.749	Volume: 354.875
Hydrophobic surface: 536.02	Hydrophilic surface: 123.465

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.