MMsINC Database Search


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MMsINC code: MMs00251448

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(C)c1cc2C=C(CN(Cc3ccccc3)C(=O)C)C(=O)Nc2cc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.288 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.16738	SlogP: 3.3544	Reactive groups: 0

Topological Properties
Globularity: 0.0538064	Sterimol/B1: 2.32234	Sterimol/B2: 2.55445	Sterimol/B3: 4.92526
Sterimol/B4: 8.66833	Sterimol/L: 17.9185

Surface and Volume Properties
Accessible surface: 620.838	Positive charged surface: 424.905	Negative charged surface: 195.932	Volume: 353.5
Hydrophobic surface: 506.679	Hydrophilic surface: 114.159

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