MMsINC Database Search


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MMsINC code: MMs00329507

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(C)c1cc(C)c(NC(=O)Cn2cc(c3c2cccc3)C(OC)=O)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2482 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.31827	SlogP: 3.95844	Reactive groups: 0

Topological Properties
Globularity: 0.135693	Sterimol/B1: 2.34999	Sterimol/B2: 4.21261	Sterimol/B3: 6.96073
Sterimol/B4: 7.74322	Sterimol/L: 17.6544

Surface and Volume Properties
Accessible surface: 660.408	Positive charged surface: 453.893	Negative charged surface: 201.225	Volume: 359.625
Hydrophobic surface: 579.144	Hydrophilic surface: 81.264

Pharmacophoric Properties
Hydrogen bond donors: 1	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.