MMsINC Database Search


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MMsINC code: MMs01917609

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(C)c1cc2[nH]c(C(OC)=O)c(NC(=O)C(CC)c3ccccc3)c2cc1

InChI:

InChI=1/C21H22N2O4/c1-4-15(13-8-6-5-7-9-13)20(24)23-18-16-11-10-14(26-2)12-17(16)22-19(18)21(25)27-3/h5-12,15,22H,4H2,1-3H3,(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.755 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -5.00826	SlogP: 4.0954	Reactive groups: 0

Topological Properties
Globularity: 0.136271	Sterimol/B1: 2.55909	Sterimol/B2: 4.48869	Sterimol/B3: 6.44261
Sterimol/B4: 10.1663	Sterimol/L: 14.11

Surface and Volume Properties
Accessible surface: 630.173	Positive charged surface: 429.191	Negative charged surface: 195.569	Volume: 354.375
Hydrophobic surface: 523.386	Hydrophilic surface: 106.787

Pharmacophoric Properties
Hydrogen bond donors: 2	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.