MMsINC Database Search


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MMsINC code: MMs00515853

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(C)c1cc2c([nH]c(C)c2CCNC(=O)c2ccc(cc2)C(OC)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6324 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.39578	SlogP: 3.24399	Reactive groups: 0

Topological Properties
Globularity: 0.0457568	Sterimol/B1: 2.20087	Sterimol/B2: 3.5234	Sterimol/B3: 4.90206
Sterimol/B4: 10.1416	Sterimol/L: 19.8079

Surface and Volume Properties
Accessible surface: 669.792	Positive charged surface: 452.437	Negative charged surface: 212.36	Volume: 355.375
Hydrophobic surface: 546.057	Hydrophilic surface: 123.735

Pharmacophoric Properties
Hydrogen bond donors: 2	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.